CID 255846

1173-26-8

Structural Information

Molecular Formula
C23H32O5
SMILES
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1
InChIKey
WKQCPUMQBMFPLC-ZWFCQKKLSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

406
Patents

388.22498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 193.9
[M+Na]+ 411.21420 197.9
[M-H]- 387.21770 196.4
[M+NH4]+ 406.25880 213.1
[M+K]+ 427.18814 193.5
[M+H-H2O]+ 371.22224 188.5
[M+HCOO]- 433.22318 200.7
[M+CH3COO]- 447.23883 221.0
[M+Na-2H]- 409.19965 191.2
[M]+ 388.22443 190.0
[M]- 388.22553 190.0
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.