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 202.9
[M+Na]+ 434.19878 207.6
[M-H]- 410.20228 206.7
[M+NH4]+ 429.24338 223.6
[M+K]+ 450.17272 199.5
[M+H-H2O]+ 394.20682 196.6
[M+HCOO]- 456.20776 204.7
[M+CH3COO]- 470.22341 209.9
[M+Na-2H]- 432.18423 200.1
[M]+ 411.20901 200.8
[M]- 411.21011 200.8
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.