PubChemLite - Zymosterone (C27H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

InChIKey

AUNLIRXIJAVBNM-ZSBATXSLSA-N

Compound name

(5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	383.33086	202.5
[M+Na]+	405.31280	204.5
[M-H]-	381.31630	205.3
[M+NH4]+	400.35740	222.7
[M+K]+	421.28674	197.5
[M+H-H2O]+	365.32084	195.4
[M+HCOO]-	427.32178	208.6
[M+CH3COO]-	441.33743	225.6
[M+Na-2H]-	403.29825	196.7
[M]+	382.32303	195.5
[M]-	382.32413	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

202.5

[M+Na]+

405.31280

204.5

[M-H]-

381.31630

205.3

[M+NH4]+

400.35740

222.7

[M+K]+

421.28674

197.5

[M+H-H2O]+

365.32084

195.4

[M+HCOO]-

427.32178

208.6

[M+CH3COO]-

441.33743

225.6

[M+Na-2H]-

403.29825

196.7

[M]+

382.32303

195.5

[M]-

382.32413

195.5

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

Zymosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe