CID 493546

5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloro-4-methoxy-phenyl)methyl]-4-methoxy-phenyl]-4-[(3s,5s,8r,9s,10s,13r,14s,17r)-17-[(1r)-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-methoxy-phenyl]methyl]-3-chloro-2-methoxy-benzoic acid

Structural Information

Molecular Formula
C65H80Cl2O12
SMILES
C[C@H](CCCC(C)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)C(=O)O)OC)CC6=CC(=C(C(=C6)Cl)OC)C(=O)O)C7=CC(=C(C(=C7)C(=O)O)OC)CC8=CC(=C(C(=C8)Cl)OC)C(=O)O)C)C
InChI
InChI=1S/C65H80Cl2O12/c1-35(2)12-10-13-36(3)51-18-19-52-46-17-16-44-26-37(20-22-64(44,4)53(46)21-23-65(51,52)5)14-11-15-45(40-31-42(56(76-6)49(33-40)62(72)73)24-38-27-47(60(68)69)58(78-8)54(66)29-38)41-32-43(57(77-7)50(34-41)63(74)75)25-39-28-48(61(70)71)59(79-9)55(67)30-39/h15,27-37,44,46,51-53H,10-14,16-26H2,1-9H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t36-,37+,44+,46+,51-,52+,53+,64+,65-/m1/s1
InChIKey
OWPKMQGARJOKHI-QSSZCVAFSA-N
Compound name
5-[[3-carboxy-5-[1-[3-carboxy-5-[(3-carboxy-5-chloro-4-methoxyphenyl)methyl]-4-methoxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-methoxyphenyl]methyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1122.5027 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.5100 298.2
[M+Na]+ 1145.4919 308.2
[M-H]- 1121.4954 305.4
[M+NH4]+ 1140.5365 304.0
[M+K]+ 1161.4659 292.8
[M+H-H2O]+ 1105.5000 281.1
[M+HCOO]- 1167.5009 304.5
[M+CH3COO]- 1181.5166 306.7
[M+Na-2H]- 1143.4774 325.9
[M]+ 1122.5022 331.1
[M]- 1122.5032 331.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.