PubChemLite - 4a-carboxy-4b-methyl-5a-cholesta-8-en-3b-ol (C29H48O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C

InChI

InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19?,21?,22?,24?,25-,27+,28+,29-/m0/s1

InChIKey

GLCDBDRQLZKKOJ-XQTRBMGCSA-N

Compound name

(3S,4S,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid

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]+	445.36763	216.0
[M+Na]+	467.34957	217.5
[M-H]-	443.35307	216.1
[M+NH4]+	462.39417	234.3
[M+K]+	483.32351	211.7
[M+H-H2O]+	427.35761	210.8
[M+HCOO]-	489.35855	217.4
[M+CH3COO]-	503.37420	234.2
[M+Na-2H]-	465.33502	209.2
[M]+	444.35980	210.5
[M]-	444.36090	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

216.0

[M+Na]+

467.34957

217.5

[M-H]-

443.35307

216.1

[M+NH4]+

462.39417

234.3

[M+K]+

483.32351

211.7

[M+H-H2O]+

427.35761

210.8

[M+HCOO]-

489.35855

217.4

[M+CH3COO]-

503.37420

234.2

[M+Na-2H]-

465.33502

209.2

[M]+

444.35980

210.5

[M]-

444.36090

210.5

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

4a-carboxy-4b-methyl-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe