PubChemLite - 3-alpha-aminopregnane acetate (C21H37N)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C

InChI

InChI=1S/C21H37N/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-19H,4-13,22H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21-/m0/s1

InChIKey

ZBAXYIFYQPFIGQ-PECKBWEZSA-N

Compound name

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

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]+	304.29988	179.4
[M+Na]+	326.28182	182.6
[M-H]-	302.28532	182.4
[M+NH4]+	321.32642	202.6
[M+K]+	342.25576	176.2
[M+H-H2O]+	286.28986	172.5
[M+HCOO]-	348.29080	188.2
[M+CH3COO]-	362.30645	187.4
[M+Na-2H]-	324.26727	177.6
[M]+	303.29205	168.9
[M]-	303.29315	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.29988

179.4

[M+Na]+

326.28182

182.6

[M-H]-

302.28532

182.4

[M+NH4]+

321.32642

202.6

[M+K]+

342.25576

176.2

[M+H-H2O]+

286.28986

172.5

[M+HCOO]-

348.29080

188.2

[M+CH3COO]-

362.30645

187.4

[M+Na-2H]-

324.26727

177.6

[M]+

303.29205

168.9

[M]-

303.29315

168.9

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

3-alpha-aminopregnane acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe