PubChemLite - 4a-formyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol (C29H46O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1

InChIKey

GFGANDKVOKQAGH-AEWFMJFUSA-N

Compound name

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

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]+	427.35708	211.7
[M+Na]+	449.33902	214.5
[M-H]-	425.34252	213.3
[M+NH4]+	444.38362	231.7
[M+K]+	465.31296	207.3
[M+H-H2O]+	409.34706	205.6
[M+HCOO]-	471.34800	215.8
[M+CH3COO]-	485.36365	232.1
[M+Na-2H]-	447.32447	205.9
[M]+	426.34925	206.2
[M]-	426.35035	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

211.7

[M+Na]+

449.33902

214.5

[M-H]-

425.34252

213.3

[M+NH4]+

444.38362

231.7

[M+K]+

465.31296

207.3

[M+H-H2O]+

409.34706

205.6

[M+HCOO]-

471.34800

215.8

[M+CH3COO]-

485.36365

232.1

[M+Na-2H]-

447.32447

205.9

[M]+

426.34925

206.2

[M]-

426.35035

206.2

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

4a-formyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe