PubChemLite - 4a-carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol (C29H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)C1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C

InChI

InChI=1S/C29H46O3/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/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1

InChIKey

MYWAIWDQTCHPTH-YCIQJMEESA-N

Compound name

(3S,4S,5R,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-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]+	443.35198	214.8
[M+Na]+	465.33392	216.7
[M-H]-	441.33742	214.9
[M+NH4]+	460.37852	233.2
[M+K]+	481.30786	210.3
[M+H-H2O]+	425.34196	209.7
[M+HCOO]-	487.34290	216.4
[M+CH3COO]-	501.35855	233.0
[M+Na-2H]-	463.31937	208.1
[M]+	442.34415	208.6
[M]-	442.34525	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

214.8

[M+Na]+

465.33392

216.7

[M-H]-

441.33742

214.9

[M+NH4]+

460.37852

233.2

[M+K]+

481.30786

210.3

[M+H-H2O]+

425.34196

209.7

[M+HCOO]-

487.34290

216.4

[M+CH3COO]-

501.35855

233.0

[M+Na-2H]-

463.31937

208.1

[M]+

442.34415

208.6

[M]-

442.34525

208.6

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-8,24-dien-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe