PubChemLite - Sitostenone (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

RUVUHIUYGJBLGI-XJZKHKOHSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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	212.1
[M+Na]+	435.35972	212.5
[M-H]-	411.36322	214.4
[M+NH4]+	430.40432	230.9
[M+K]+	451.33366	206.3
[M+H-H2O]+	395.36776	205.0
[M+HCOO]-	457.36870	216.3
[M+CH3COO]-	471.38435	233.6
[M+Na-2H]-	433.34517	204.2
[M]+	412.36995	205.9
[M]-	412.37105	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

212.1

[M+Na]+

435.35972

212.5

[M-H]-

411.36322

214.4

[M+NH4]+

430.40432

230.9

[M+K]+

451.33366

206.3

[M+H-H2O]+

395.36776

205.0

[M+HCOO]-

457.36870

216.3

[M+CH3COO]-

471.38435

233.6

[M+Na-2H]-

433.34517

204.2

[M]+

412.36995

205.9

[M]-

412.37105

205.9

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

Sitostenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe