CID 3058412

75235-73-3

Structural Information

Molecular Formula
C37H47Cl2NO6
SMILES
CCC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)COC(=O)CCCC5=CC=C(C=C5)N(CCCl)CCCl)C
InChI
InChI=1S/C37H47Cl2NO6/c1-3-34(41)45-28-12-14-29-26(23-28)9-13-31-30(29)17-18-37(2)32(31)15-16-33(37)46-36(43)24-44-35(42)6-4-5-25-7-10-27(11-8-25)40(21-19-38)22-20-39/h7-8,10-12,14,23,30-33H,3-6,9,13,15-22,24H2,1-2H3/t30-,31-,32+,33+,37+/m1/s1
InChIKey
WXSCQTVAKVOVIX-XEHUNFQUSA-N
Compound name
[2-[[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-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

671.278 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.28528 261.8
[M+Na]+ 694.26722 261.6
[M-H]- 670.27072 267.6
[M+NH4]+ 689.31182 269.0
[M+K]+ 710.24116 256.3
[M+H-H2O]+ 654.27526 253.2
[M+HCOO]- 716.27620 261.3
[M+CH3COO]- 730.29185 274.1
[M+Na-2H]- 692.25267 253.7
[M]+ 671.27745 269.3
[M]- 671.27855 269.3
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.