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 221.6
[M+Na]+ 621.12252 230.9
[M-H]- 597.12602 226.9
[M+NH4]+ 616.16712 240.9
[M+K]+ 637.09646 219.5
[M+H-H2O]+ 581.13056 225.2
[M+HCOO]- 643.13150 222.2
[M+CH3COO]- 657.14715 249.3
[M+Na-2H]- 619.10797 221.0
[M]+ 598.13275 244.9
[M]- 598.13385 244.9
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

patents stripe