PubChemLite - Demethylgorgosterol (C29H48O)

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@@H]5[C@H](C)C(C)C

InChI

InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19-,21+,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1

InChIKey

CMQUZVIEHACIBO-GELRKQERSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-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]+	413.37778	203.3
[M+Na]+	435.35972	205.6
[M-H]-	411.36322	208.1
[M+NH4]+	430.40432	216.7
[M+K]+	451.33366	200.3
[M+H-H2O]+	395.36776	197.7
[M+HCOO]-	457.36870	205.4
[M+CH3COO]-	471.38435	208.6
[M+Na-2H]-	433.34517	195.6
[M]+	412.36995	198.3
[M]-	412.37105	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

203.3

[M+Na]+

435.35972

205.6

[M-H]-

411.36322

208.1

[M+NH4]+

430.40432

216.7

[M+K]+

451.33366

200.3

[M+H-H2O]+

395.36776

197.7

[M+HCOO]-

457.36870

205.4

[M+CH3COO]-

471.38435

208.6

[M+Na-2H]-

433.34517

195.6

[M]+

412.36995

198.3

[M]-

412.37105

198.3

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

Demethylgorgosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe