CID 9547361

(5z,7e)-(3s,23r,25r)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrieno-26,23-lactone

Structural Information

Molecular Formula
C27H40O4
SMILES
C[C@H](C[C@@H]1C[C@@](C(=O)O1)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](CCC4=C)O)C
InChI
InChI=1S/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21+,22-,23-,24+,26-,27-/m1/s1
InChIKey
IJNDMZIDDKVXHR-VZSDRMMUSA-N
Compound name
(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

428.29266 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 208.8
[M+Na]+ 451.28188 210.6
[M-H]- 427.28538 215.0
[M+NH4]+ 446.32648 224.3
[M+K]+ 467.25582 204.6
[M+H-H2O]+ 411.28992 204.4
[M+HCOO]- 473.29086 214.7
[M+CH3COO]- 487.30651 224.7
[M+Na-2H]- 449.26733 199.4
[M]+ 428.29211 199.6
[M]- 428.29321 199.6
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.