PubChemLite - Cholesta-5,7,8(14),22e-tetraen-3-one (C27H38O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/CC(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C

InChI

InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1

InChIKey

AJRNPFZYKICTEM-AQAVSRJYSA-N

Compound name

(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

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]+	379.29955	200.1
[M+Na]+	401.28149	204.2
[M-H]-	377.28499	203.9
[M+NH4]+	396.32609	220.7
[M+K]+	417.25543	196.9
[M+H-H2O]+	361.28953	192.8
[M+HCOO]-	423.29047	209.3
[M+CH3COO]-	437.30612	224.8
[M+Na-2H]-	399.26694	196.3
[M]+	378.29172	196.1
[M]-	378.29282	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.29955

200.1

[M+Na]+

401.28149

204.2

[M-H]-

377.28499

203.9

[M+NH4]+

396.32609

220.7

[M+K]+

417.25543

196.9

[M+H-H2O]+

361.28953

192.8

[M+HCOO]-

423.29047

209.3

[M+CH3COO]-

437.30612

224.8

[M+Na-2H]-

399.26694

196.3

[M]+

378.29172

196.1

[M]-

378.29282

196.1

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

Cholesta-5,7,8(14),22e-tetraen-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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