PubChemLite - Saringosterol (C29H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C=C)(C(C)C)O)[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

InChI

InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1

InChIKey

OPGVEUGCNGNPSX-SVSQYMGHSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-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]+	429.37270	215.0
[M+Na]+	451.35464	215.3
[M-H]-	427.35814	214.7
[M+NH4]+	446.39924	232.0
[M+K]+	467.32858	208.6
[M+H-H2O]+	411.36268	209.6
[M+HCOO]-	473.36362	215.8
[M+CH3COO]-	487.37927	230.7
[M+Na-2H]-	449.34009	209.6
[M]+	428.36487	207.4
[M]-	428.36597	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

215.0

[M+Na]+

451.35464

215.3

[M-H]-

427.35814

214.7

[M+NH4]+

446.39924

232.0

[M+K]+

467.32858

208.6

[M+H-H2O]+

411.36268

209.6

[M+HCOO]-

473.36362

215.8

[M+CH3COO]-

487.37927

230.7

[M+Na-2H]-

449.34009

209.6

[M]+

428.36487

207.4

[M]-

428.36597

207.4

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

Saringosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe