CID 122630

Haha-chlorambucil

Structural Information

Molecular Formula
C33H46Cl2N2O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=CC(=O)NCC[C@]35C
InChI
InChI=1S/C33H46Cl2N2O3/c1-32-16-19-36-30(38)22-24(32)8-11-26-27-12-13-29(33(27,2)15-14-28(26)32)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-17-34)21-18-35/h6-7,9-10,22,26-29H,3-5,8,11-21H2,1-2H3,(H,36,38)/t26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
KXMXWVJKEUSIIB-ODNAPOIPSA-N
Compound name
[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2886 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.29588 242.9
[M+Na]+ 611.27782 245.9
[M-H]- 587.28132 247.5
[M+NH4]+ 606.32242 253.7
[M+K]+ 627.25176 240.0
[M+H-H2O]+ 571.28586 233.2
[M+HCOO]- 633.28680 240.7
[M+CH3COO]- 647.30245 245.8
[M+Na-2H]- 609.26327 236.6
[M]+ 588.28805 239.9
[M]- 588.28915 239.9
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.