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]+ 461.216996 204.6
[M+Na]+ 483.198938 209.6
[M-H]- 459.202444 206.3
[M+NH4]+ 478.243543 222.1
[M+K]+ 499.172878 207.1
[M+H-H2O]+ 443.206980 200.8
[M+HCOO]- 505.207921 210.2
[M+CH3COO]- 519.223571 231.8
[M+Na-2H]- 481.184386 203.2
[M]+ 460.20917142 205.6
[M]- 460.21026858 205.6
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.