PubChemLite - Pregnan-21-ol (C21H36O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H36O/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/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1

InChIKey

DBMUNIJZUYVPCQ-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]ethanol

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]+	305.28388	181.0
[M+Na]+	327.26582	183.6
[M-H]-	303.26932	183.0
[M+NH4]+	322.31042	203.7
[M+K]+	343.23976	177.2
[M+H-H2O]+	287.27386	174.1
[M+HCOO]-	349.27480	188.2
[M+CH3COO]-	363.29045	188.6
[M+Na-2H]-	325.25127	179.8
[M]+	304.27605	171.3
[M]-	304.27715	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.28388

181.0

[M+Na]+

327.26582

183.6

[M-H]-

303.26932

183.0

[M+NH4]+

322.31042

203.7

[M+K]+

343.23976

177.2

[M+H-H2O]+

287.27386

174.1

[M+HCOO]-

349.27480

188.2

[M+CH3COO]-

363.29045

188.6

[M+Na-2H]-

325.25127

179.8

[M]+

304.27605

171.3

[M]-

304.27715

171.3

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

Pregnan-21-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe