CID 3064719

Km 2403

Structural Information

Molecular Formula
C39H44ClNO6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)NCCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C39H44ClNO6/c1-39-21-20-32-31-17-15-30(46-38(44)27-7-3-2-4-8-27)24-28(31)12-16-33(32)34(39)18-19-35(39)47-37(43)25-45-36(42)9-5-6-26-10-13-29(14-11-26)41-23-22-40/h2-4,7-8,10-11,13-15,17,24,32-35,41H,5-6,9,12,16,18-23,25H2,1H3/t32-,33-,34+,35+,39+/m1/s1
InChIKey
JAGNOEAYHUNZEL-AAPSUCHYSA-N
Compound name
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-(2-chloroethylamino)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
1
Annotation Hits

0
References

0
Patents

657.2857 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.29298 259.1
[M+Na]+ 680.27492 258.1
[M-H]- 656.27842 267.2
[M+NH4]+ 675.31952 264.5
[M+K]+ 696.24886 252.3
[M+H-H2O]+ 640.28296 247.5
[M+HCOO]- 702.28390 263.0
[M+CH3COO]- 716.29955 270.3
[M+Na-2H]- 678.26037 252.9
[M]+ 657.28515 261.4
[M]- 657.28625 261.5
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.