PubChemLite - (3beta,5alpha,22e,24s)-stigmasta-7,22,25-trien-3-ol (C29H46O)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C

InChI

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+

InChIKey

IMWBKGMKWXIXEQ-CMDGGOBGSA-N

Compound name

17-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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]+	411.36214	211.1
[M+Na]+	433.34408	211.6
[M-H]-	409.34758	212.1
[M+NH4]+	428.38868	229.4
[M+K]+	449.31802	204.1
[M+H-H2O]+	393.35212	204.6
[M+HCOO]-	455.35306	214.0
[M+CH3COO]-	469.36871	230.0
[M+Na-2H]-	431.32953	203.0
[M]+	410.35431	202.5
[M]-	410.35541	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

211.1

[M+Na]+

433.34408

211.6

[M-H]-

409.34758

212.1

[M+NH4]+

428.38868

229.4

[M+K]+

449.31802

204.1

[M+H-H2O]+

393.35212

204.6

[M+HCOO]-

455.35306

214.0

[M+CH3COO]-

469.36871

230.0

[M+Na-2H]-

431.32953

203.0

[M]+

410.35431

202.5

[M]-

410.35541

202.5

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

(3beta,5alpha,22e,24s)-stigmasta-7,22,25-trien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe