PubChemLite - Org 20599 (C25H40ClNO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C

InChI

InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-/m0/s1

InChIKey

NZFNABGZEQPYBX-PMBZPZLSSA-N

Compound name

2-chloro-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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]+	438.27696	210.5
[M+Na]+	460.25890	211.9
[M-H]-	436.26240	213.6
[M+NH4]+	455.30350	225.3
[M+K]+	476.23284	206.0
[M+H-H2O]+	420.26694	202.0
[M+HCOO]-	482.26788	205.9
[M+CH3COO]-	496.28353	214.8
[M+Na-2H]-	458.24435	204.4
[M]+	437.26913	201.2
[M]-	437.27023	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.27696

210.5

[M+Na]+

460.25890

211.9

[M-H]-

436.26240

213.6

[M+NH4]+

455.30350

225.3

[M+K]+

476.23284

206.0

[M+H-H2O]+

420.26694

202.0

[M+HCOO]-

482.26788

205.9

[M+CH3COO]-

496.28353

214.8

[M+Na-2H]-

458.24435

204.4

[M]+

437.26913

201.2

[M]-

437.27023

201.2

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

Org 20599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe