CID 3058387

75219-48-6

Structural Information

Molecular Formula
C36H45Cl2NO6
SMILES
CC(=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/C36H45Cl2NO6/c1-24(40)44-28-11-13-29-26(22-28)8-12-31-30(29)16-17-36(2)32(31)14-15-33(36)45-35(42)23-43-34(41)5-3-4-25-6-9-27(10-7-25)39(20-18-37)21-19-38/h6-7,9-11,13,22,30-33H,3-5,8,12,14-21,23H2,1-2H3/t30-,31-,32+,33+,36+/m1/s1
InChIKey
MBUDTOQWFOGDBL-ZYLXULMKSA-N
Compound name
[2-[[(8R,9S,13S,14S,17S)-3-acetyloxy-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

657.2624 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26968 257.6
[M+Na]+ 680.25162 257.9
[M-H]- 656.25512 263.7
[M+NH4]+ 675.29622 265.4
[M+K]+ 696.22556 252.7
[M+H-H2O]+ 640.25966 249.2
[M+HCOO]- 702.26060 257.5
[M+CH3COO]- 716.27625 271.4
[M+Na-2H]- 678.23707 250.0
[M]+ 657.26185 264.9
[M]- 657.26295 264.9
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.