CID 6917688

Atrimustine

Structural Information

Molecular Formula
C41H47Cl2NO6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1
InChIKey
IFJUINDAXYAPTO-UUBSBJJBSA-N
Compound name
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

38688
Patents

719.278 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.28528 271.5
[M+Na]+ 742.26722 270.3
[M-H]- 718.27072 279.8
[M+NH4]+ 737.31182 275.7
[M+K]+ 758.24116 264.9
[M+H-H2O]+ 702.27526 260.3
[M+HCOO]- 764.27620 270.7
[M+CH3COO]- 778.29185 280.7
[M+Na-2H]- 740.25267 263.2
[M]+ 719.27745 277.6
[M]- 719.27855 277.6
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

patents stripe