PubChemLite - Pregnan-21-al (C21H34O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC=O)CCC4[C@@]3(CCCC4)C

InChI

InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1

InChIKey

UJWPMRYSXHLYMB-XFNFOBRPSA-N

Compound name

2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde

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]+	303.26824	179.5
[M+Na]+	325.25018	182.7
[M-H]-	301.25368	182.8
[M+NH4]+	320.29478	202.8
[M+K]+	341.22412	176.5
[M+H-H2O]+	285.25822	172.2
[M+HCOO]-	347.25916	188.3
[M+CH3COO]-	361.27481	187.7
[M+Na-2H]-	323.23563	178.6
[M]+	302.26041	170.8
[M]-	302.26151	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.26824

179.5

[M+Na]+

325.25018

182.7

[M-H]-

301.25368

182.8

[M+NH4]+

320.29478

202.8

[M+K]+

341.22412

176.5

[M+H-H2O]+

285.25822

172.2

[M+HCOO]-

347.25916

188.3

[M+CH3COO]-

361.27481

187.7

[M+Na-2H]-

323.23563

178.6

[M]+

302.26041

170.8

[M]-

302.26151

170.8

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

Pregnan-21-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe