PubChemLite - Gorgosterol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C

InChI

InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1

InChIKey

YRPMZHRSQIFCLR-PVNJCSFGSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	427.39345	206.9
[M+Na]+	449.37539	209.8
[M-H]-	425.37889	211.7
[M+NH4]+	444.41999	221.6
[M+K]+	465.34933	205.1
[M+H-H2O]+	409.38343	201.7
[M+HCOO]-	471.38437	208.3
[M+CH3COO]-	485.40002	212.2
[M+Na-2H]-	447.36084	199.8
[M]+	426.38562	202.8
[M]-	426.38672	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

206.9

[M+Na]+

449.37539

209.8

[M-H]-

425.37889

211.7

[M+NH4]+

444.41999

221.6

[M+K]+

465.34933

205.1

[M+H-H2O]+

409.38343

201.7

[M+HCOO]-

471.38437

208.3

[M+CH3COO]-

485.40002

212.2

[M+Na-2H]-

447.36084

199.8

[M]+

426.38562

202.8

[M]-

426.38672

202.8

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

Gorgosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe