4alpha-formyl-5alpha-cholest-7-en-3beta-ol (C28H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C

InChI

InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25?,26+,27-,28+/m1/s1

InChIKey

JOBRDKSINVPTQA-FBPXSBKWSA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	415.357076	210.4
[M+Na]+	437.339018	212.0
[M-H]-	413.342524	211.9
[M+NH4]+	432.383623	228.9
[M+K]+	453.312958	205.5
[M+H-H2O]+	397.347060	204.0
[M+HCOO]-	459.348001	214.6
[M+CH3COO]-	473.363651	230.9
[M+Na-2H]-	435.324466	203.7
[M]+	414.34925142	204.8
[M]-	414.35034858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.357076

210.4

[M+Na]+

437.339018

212.0

[M-H]-

413.342524

211.9

[M+NH4]+

432.383623

228.9

[M+K]+

453.312958

205.5

[M+H-H2O]+

397.347060

204.0

[M+HCOO]-

459.348001

214.6

[M+CH3COO]-

473.363651

230.9

[M+Na-2H]-

435.324466

203.7

[M]+

414.34925142

204.8

[M]-

414.35034858

204.8

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

4alpha-formyl-5alpha-cholest-7-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe