PubChemLite - 19-nortestosterone nitrosocarbamate (C21H29ClN2O4)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CC[C@@H]2OC(=O)N(CCCl)N=O)CCC4=CC(=O)CCC34

InChI

InChI=1S/C21H29ClN2O4/c1-21-9-8-16-15-5-3-14(25)12-13(15)2-4-17(16)18(21)6-7-19(21)28-20(26)24(23-27)11-10-22/h12,15-19H,2-11H2,1H3/t15?,16?,17?,18?,19-,21?/m0/s1

InChIKey

KTQUNVRSLAGBSY-WLGSGIEKSA-N

Compound name

[(17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(2-chloroethyl)-N-nitrosocarbamate

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]+	409.18886	194.4
[M+Na]+	431.17080	197.7
[M-H]-	407.17430	200.4
[M+NH4]+	426.21540	212.8
[M+K]+	447.14474	193.9
[M+H-H2O]+	391.17884	187.9
[M+HCOO]-	453.17978	204.2
[M+CH3COO]-	467.19543	231.8
[M+Na-2H]-	429.15625	193.8
[M]+	408.18103	193.8
[M]-	408.18213	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18886

194.4

[M+Na]+

431.17080

197.7

[M-H]-

407.17430

200.4

[M+NH4]+

426.21540

212.8

[M+K]+

447.14474

193.9

[M+H-H2O]+

391.17884

187.9

[M+HCOO]-

453.17978

204.2

[M+CH3COO]-

467.19543

231.8

[M+Na-2H]-

429.15625

193.8

[M]+

408.18103

193.8

[M]-

408.18213

193.8

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

19-nortestosterone nitrosocarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe