CID 53180

Km 2202

Structural Information

Molecular Formula
C34H43Cl2NO5
SMILES
CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C34H43Cl2NO5/c1-34-16-15-28-27-12-10-26(38)21-24(27)7-11-29(28)30(34)13-14-31(34)42-33(40)22-41-32(39)4-2-3-23-5-8-25(9-6-23)37(19-17-35)20-18-36/h5-6,8-10,12,21,28-31,38H,2-4,7,11,13-20,22H2,1H3/t28?,29?,30?,31-,34?/m0/s1
InChIKey
BLZFYQBYJHKGPF-CWTAYCDISA-N
Compound name
[2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.25183 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.25911 248.3
[M+Na]+ 638.24105 249.4
[M-H]- 614.24455 253.4
[M+NH4]+ 633.28565 257.4
[M+K]+ 654.21499 242.9
[M+H-H2O]+ 598.24909 240.1
[M+HCOO]- 660.25003 248.1
[M+CH3COO]- 674.26568 262.4
[M+Na-2H]- 636.22650 241.8
[M]+ 615.25128 253.1
[M]- 615.25238 253.1
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.