PubChemLite - 17-hydroxy-3-(1-pyrrolidinyl)pregna-3,5-dien-20-one (C25H37NO2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)N5CCCC5)C)C)O

InChI

InChI=1S/C25H37NO2/c1-17(27)25(28)13-10-22-20-7-6-18-16-19(26-14-4-5-15-26)8-11-23(18,2)21(20)9-12-24(22,25)3/h6,16,20-22,28H,4-5,7-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1

InChIKey

SDQNQTAIUAGGQL-RFXJPFPRSA-N

Compound name

1-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	384.28972	200.2
[M+Na]+	406.27166	204.2
[M-H]-	382.27516	204.6
[M+NH4]+	401.31626	221.7
[M+K]+	422.24560	197.2
[M+H-H2O]+	366.27970	192.1
[M+HCOO]-	428.28064	206.3
[M+CH3COO]-	442.29629	207.0
[M+Na-2H]-	404.25711	195.6
[M]+	383.28189	192.0
[M]-	383.28299	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.28972

200.2

[M+Na]+

406.27166

204.2

[M-H]-

382.27516

204.6

[M+NH4]+

401.31626

221.7

[M+K]+

422.24560

197.2

[M+H-H2O]+

366.27970

192.1

[M+HCOO]-

428.28064

206.3

[M+CH3COO]-

442.29629

207.0

[M+Na-2H]-

404.25711

195.6

[M]+

383.28189

192.0

[M]-

383.28299

192.0

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

17-hydroxy-3-(1-pyrrolidinyl)pregna-3,5-dien-20-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe