CID 9547264

(5z,7e)-(1s,3r)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(=O)CO
InChI
InChI=1S/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1
InChIKey
IVRNANCGXNJMDD-ACYBWTRDSA-N
Compound name
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 186.4
[M+Na]+ 369.20364 189.2
[M-H]- 345.20714 188.0
[M+NH4]+ 364.24824 202.3
[M+K]+ 385.17758 182.6
[M+H-H2O]+ 329.21168 181.6
[M+HCOO]- 391.21262 194.5
[M+CH3COO]- 405.22827 206.6
[M+Na-2H]- 367.18909 180.3
[M]+ 346.21387 176.5
[M]- 346.21497 176.5
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

No patent data available for this compound.