PubChemLite - 5-[1-[3-carboxy-4-[[4-(3-carboxyphenyl)phenyl]methoxy]-5-chloro-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(3-carboxyphenyl)phenyl]methoxy]-3-chloro-benzoic acid (C73H80Cl2O10)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=C(C=C6)C7=CC(=CC=C7)C(=O)O)C(=O)O)C8=CC(=C(C(=C8)Cl)OCC9=CC=C(C=C9)C1=CC(=CC=C1)C(=O)O)C(=O)O)C)C

InChI

InChI=1S/C73H80Cl2O10/c1-43(2)10-6-11-44(3)61-28-29-62-58-27-26-56-34-45(30-32-72(56,4)63(58)31-33-73(61,62)5)12-7-17-57(54-37-59(70(80)81)66(64(74)39-54)84-41-46-18-22-48(23-19-46)50-13-8-15-52(35-50)68(76)77)55-38-60(71(82)83)67(65(75)40-55)85-42-47-20-24-49(25-21-47)51-14-9-16-53(36-51)69(78)79/h8-9,13-25,35-40,43-45,56,58,61-63H,6-7,10-12,26-34,41-42H2,1-5H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t44?,45-,56-,58-,61+,62-,63-,72-,73+/m0/s1

InChIKey

NQPVXKALNMFEKF-PSEFEGPLSA-N

Compound name

5-[1-[3-carboxy-4-[[4-(3-carboxyphenyl)phenyl]methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(3-carboxyphenyl)phenyl]methoxy]-3-chlorobenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1187.5201	300.3
[M+Na]+	1209.5020	312.4
[M-H]-	1185.5055	308.9
[M+NH4]+	1204.5466	307.3
[M+K]+	1225.4760	297.2
[M+H-H2O]+	1169.5101	280.6
[M+HCOO]-	1231.5110	307.6
[M+CH3COO]-	1245.5267	309.6
[M+Na-2H]-	1207.4875	327.2
[M]+	1186.5123	340.7
[M]-	1186.5133	340.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1187.5201

300.3

[M+Na]+

1209.5020

312.4

[M-H]-

1185.5055

308.9

[M+NH4]+

1204.5466

307.3

[M+K]+

1225.4760

297.2

[M+H-H2O]+

1169.5101

280.6

[M+HCOO]-

1231.5110

307.6

[M+CH3COO]-

1245.5267

309.6

[M+Na-2H]-

1207.4875

327.2

[M]+

1186.5123

340.7

[M]-

1186.5133

340.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-[1-[3-carboxy-4-[[4-(3-carboxyphenyl)phenyl]methoxy]-5-chloro-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(3-carboxyphenyl)phenyl]methoxy]-3-chloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe