PubChemLite - Glaucasterol (C27H42O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]1/C=C/[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H42O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h5-7,17-19,21-25,28H,8-16H2,1-4H3/b6-5+/t17-,18+,19+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

HKPWFXFDARLLFG-BOESTMBDSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-[(1S,2S)-2-methylcyclopropyl]but-3-en-2-yl]-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]+	383.33086	197.0
[M+Na]+	405.31280	201.3
[M-H]-	381.31630	202.4
[M+NH4]+	400.35740	211.8
[M+K]+	421.28674	194.7
[M+H-H2O]+	365.32084	190.8
[M+HCOO]-	427.32178	202.1
[M+CH3COO]-	441.33743	203.5
[M+Na-2H]-	403.29825	192.2
[M]+	382.32303	191.9
[M]-	382.32413	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

197.0

[M+Na]+

405.31280

201.3

[M-H]-

381.31630

202.4

[M+NH4]+

400.35740

211.8

[M+K]+

421.28674

194.7

[M+H-H2O]+

365.32084

190.8

[M+HCOO]-

427.32178

202.1

[M+CH3COO]-

441.33743

203.5

[M+Na-2H]-

403.29825

192.2

[M]+

382.32303

191.9

[M]-

382.32413

191.9

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

Glaucasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe