CID 225760

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Structural Information

Molecular Formula
C23H34O6
SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4C3(CCC(=O)C4)C)O)C)O
InChI
InChI=1S/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-18,20,26,28H,4-12H2,1-3H3
InChIKey
BWCPGWRDUCWIIR-UHFFFAOYSA-N
Compound name
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

406.23553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 197.3
[M+Na]+ 429.22475 201.0
[M-H]- 405.22825 198.2
[M+NH4]+ 424.26935 217.0
[M+K]+ 445.19869 196.9
[M+H-H2O]+ 389.23279 193.1
[M+HCOO]- 451.23373 201.2
[M+CH3COO]- 465.24938 221.3
[M+Na-2H]- 427.21020 195.3
[M]+ 406.23498 192.5
[M]- 406.23608 192.5
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