CID 34457

Prednimustine

Structural Information

Molecular Formula
C35H45Cl2NO6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O
InChI
InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1
InChIKey
HFVNWDWLWUCIHC-GUPDPFMOSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

154
References

63370
Patents

645.2624 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.26968 248.9
[M+Na]+ 668.25162 251.5
[M-H]- 644.25512 252.9
[M+NH4]+ 663.29622 260.2
[M+K]+ 684.22556 245.2
[M+H-H2O]+ 628.25966 242.5
[M+HCOO]- 690.26060 246.0
[M+CH3COO]- 704.27625 266.0
[M+Na-2H]- 666.23707 243.9
[M]+ 645.26185 253.2
[M]- 645.26295 253.2
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