CID 99644016

Dtxsid301146983

Structural Information

Molecular Formula
C25H32O8
SMILES
CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)C)O
InChI
InChI=1S/C25H32O8/c1-13(26)32-12-20(30)25(31)21(33-14(2)27)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29,31H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1
InChIKey
XDZRYSBQKQXWMD-GRMWVWQJSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,16R,17S)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.20972 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21700 204.7
[M+Na]+ 483.19894 209.8
[M+NH4]+ 478.24354 212.8
[M+K]+ 499.17288 203.5
[M-H]- 459.20244 202.4
[M+Na-2H]- 481.18439 204.4
[M]+ 460.20917 204.6
[M]- 460.21027 204.6
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.