CID 40974

19-nortestosterone nitrosocarbamate

Structural Information

Molecular Formula
C21H29ClN2O4
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

compound 2d structure
1
Annotation Hits

4
References

0
Patents

408.18158 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18886 193.0
[M+Na]+ 431.17080 200.1
[M+NH4]+ 426.21540 202.3
[M+K]+ 447.14474 193.5
[M-H]- 407.17430 195.5
[M+Na-2H]- 429.15625 193.6
[M]+ 408.18103 194.7
[M]- 408.18213 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.