CID 71314215

887130-69-0

Structural Information

Molecular Formula
C28H36BrClO7
SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)Br)Cl)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H36BrClO7/c1-6-23(34)36-14-22(33)28(37-24(35)7-2)15(3)10-17-18-12-20(29)19-11-16(31)8-9-25(19,4)27(18,30)21(32)13-26(17,28)5/h8-9,11,15,17-18,20-21,32H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKey
BSGQBFGKJSUQPK-DXABFYDXSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6-bromo-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.1333 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.14058 226.0
[M+Na]+ 621.12252 223.4
[M+NH4]+ 616.16712 231.8
[M+K]+ 637.09646 219.8
[M-H]- 597.12602 223.3
[M+Na-2H]- 619.10797 223.9
[M]+ 598.13275 224.2
[M]- 598.13385 224.2
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.