PubChemLite - (5z,7e)-(3s)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol (C29H48O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O

InChI

InChI=1S/C29H48O2/c1-6-29(31,7-2)19-8-10-22(4)26-16-17-27-23(11-9-18-28(26,27)5)13-14-24-20-25(30)15-12-21(24)3/h13-14,22,25-27,30-31H,3,6-12,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25+,26-,27+,28-/m1/s1

InChIKey

BEYPISLTPLVAJI-YELRADRNSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-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	215.5
[M+Na]+	451.35464	214.6
[M-H]-	427.35814	216.7
[M+NH4]+	446.39924	228.7
[M+K]+	467.32858	206.9
[M+H-H2O]+	411.36268	209.7
[M+HCOO]-	473.36362	220.2
[M+CH3COO]-	487.37927	227.9
[M+Na-2H]-	449.34009	207.1
[M]+	428.36487	206.9
[M]-	428.36597	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

215.5

[M+Na]+

451.35464

214.6

[M-H]-

427.35814

216.7

[M+NH4]+

446.39924

228.7

[M+K]+

467.32858

206.9

[M+H-H2O]+

411.36268

209.7

[M+HCOO]-

473.36362

220.2

[M+CH3COO]-

487.37927

227.9

[M+Na-2H]-

449.34009

207.1

[M]+

428.36487

206.9

[M]-

428.36597

206.9

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

(5z,7e)-(3s)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe