CID 36313

17-beta-bis(2-chloroethyl)aminoandrost-4-en-3-one

Structural Information

Molecular Formula
C23H35Cl2NO
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCCl)CCCl)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C23H35Cl2NO/c1-22-9-7-17(27)15-16(22)3-4-18-19-5-6-21(26(13-11-24)14-12-25)23(19,2)10-8-20(18)22/h15,18-21H,3-14H2,1-2H3/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
MUDUBLGOHBPCKH-LLINQDLYSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-17-[bis(2-chloroethyl)amino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20956 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21684 197.2
[M+Na]+ 434.19878 207.1
[M+NH4]+ 429.24338 210.0
[M+K]+ 450.17272 195.3
[M-H]- 410.20228 200.9
[M+Na-2H]- 432.18423 200.0
[M]+ 411.20901 200.4
[M]- 411.21011 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.