CID 44263344

11b,17,21-trihydroxy-3,20-dioxo-pregn-4-en-18-al

Structural Information

Molecular Formula
C21H28O6
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C=O)O
InChI
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1
InChIKey
XUQWWIFROYJHCU-FJNAKSJRSA-N
Compound name
(8S,9S,10R,11S,13R,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

72
References

288
Patents

376.1886 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19588 188.6
[M+Na]+ 399.17782 194.1
[M-H]- 375.18132 189.1
[M+NH4]+ 394.22242 209.0
[M+K]+ 415.15176 188.9
[M+H-H2O]+ 359.18586 184.4
[M+HCOO]- 421.18680 194.3
[M+CH3COO]- 435.20245 212.7
[M+Na-2H]- 397.16327 189.2
[M]+ 376.18805 183.7
[M]- 376.18915 183.7
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.