CID 13156376

Dtxsid501222208

Structural Information

Molecular Formula
C25H32O6
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)OC(=O)C
InChI
InChI=1S/C25H32O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h8,13,19,21H,5-7,9-12,14H2,1-4H3/t19-,21+,23+,24+,25+/m1/s1
InChIKey
LLGOOEUGJKRNNG-NTEVEYFYSA-N
Compound name
[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

428.21988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22716 201.9
[M+Na]+ 451.20910 206.5
[M-H]- 427.21260 205.7
[M+NH4]+ 446.25370 221.7
[M+K]+ 467.18304 203.3
[M+H-H2O]+ 411.21714 196.2
[M+HCOO]- 473.21808 210.4
[M+CH3COO]- 487.23373 228.6
[M+Na-2H]- 449.19455 200.8
[M]+ 428.21933 202.1
[M]- 428.22043 202.1
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