PubChemLite - Indosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C(C)C

InChI

InChI=1S/C29H48O/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/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+

InChIKey

OJFVQALEVDJRGR-CMDGGOBGSA-N

Compound name

17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-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	212.6
[M+Na]+	435.35972	212.7
[M-H]-	411.36322	213.5
[M+NH4]+	430.40432	230.8
[M+K]+	451.33366	205.8
[M+H-H2O]+	395.36776	206.0
[M+HCOO]-	457.36870	215.3
[M+CH3COO]-	471.38435	230.7
[M+Na-2H]-	433.34517	204.4
[M]+	412.36995	204.6
[M]-	412.37105	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

212.6

[M+Na]+

435.35972

212.7

[M-H]-

411.36322

213.5

[M+NH4]+

430.40432

230.8

[M+K]+

451.33366

205.8

[M+H-H2O]+

395.36776

206.0

[M+HCOO]-

457.36870

215.3

[M+CH3COO]-

471.38435

230.7

[M+Na-2H]-

433.34517

204.4

[M]+

412.36995

204.6

[M]-

412.37105

204.6

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

Indosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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