PubChemLite - Cid 118002 (C34H48Cl2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)C)C

InChI

InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30?,33+,34-/m1/s1

InChIKey

NZZFKZMKJPWVDL-DTXYFFJBSA-N

Compound name

[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate

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]+	559.31044	242.0
[M+Na]+	581.29238	244.6
[M-H]-	557.29588	246.8
[M+NH4]+	576.33698	256.2
[M+K]+	597.26632	235.7
[M+H-H2O]+	541.30042	234.2
[M+HCOO]-	603.30136	237.1
[M+CH3COO]-	617.31701	245.5
[M+Na-2H]-	579.27783	231.7
[M]+	558.30261	241.2
[M]-	558.30371	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.31044

242.0

[M+Na]+

581.29238

244.6

[M-H]-

557.29588

246.8

[M+NH4]+

576.33698

256.2

[M+K]+

597.26632

235.7

[M+H-H2O]+

541.30042

234.2

[M+HCOO]-

603.30136

237.1

[M+CH3COO]-

617.31701

245.5

[M+Na-2H]-

579.27783

231.7

[M]+

558.30261

241.2

[M]-

558.30371

241.2

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

Cid 118002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe