CID 9547263

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

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C21H30O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,17-20,23-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t17-,18-,19+,20+,21-/m1/s1
InChIKey
FHZGCRJITJMPKK-KDXKAPNISA-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]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 183.0
[M+Na]+ 353.20870 186.3
[M-H]- 329.21220 186.1
[M+NH4]+ 348.25330 200.4
[M+K]+ 369.18264 179.8
[M+H-H2O]+ 313.21674 178.0
[M+HCOO]- 375.21768 192.5
[M+CH3COO]- 389.23333 206.6
[M+Na-2H]- 351.19415 177.0
[M]+ 330.21893 173.3
[M]- 330.22003 173.3
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.