CID 76968440

887130-68-9

Structural Information

Molecular Formula
C28H36Cl2O7
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)Cl)Cl)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H36Cl2O7/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
FWNPVUBGWZQULU-DXABFYDXSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-dichloro-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

554.18384 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19112 216.6
[M+Na]+ 577.17306 224.4
[M-H]- 553.17656 219.5
[M+NH4]+ 572.21766 235.0
[M+K]+ 593.14700 219.0
[M+H-H2O]+ 537.18110 215.2
[M+HCOO]- 599.18204 214.5
[M+CH3COO]- 613.19769 247.4
[M+Na-2H]- 575.15851 214.7
[M]+ 554.18329 223.4
[M]- 554.18439 223.4
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.