CID 9979321

(5z,7e)-(1s,3r,24r,25s)-25,26-epoxy-27-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol

Structural Information

Molecular Formula
C26H40O4
SMILES
C[C@H](CC[C@H]([C@@H]1CO1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C26H40O4/c1-16(6-11-23(28)25-15-30-25)21-9-10-22-18(5-4-12-26(21,22)3)7-8-19-13-20(27)14-24(29)17(19)2/h7-8,16,20-25,27-29H,2,4-6,9-15H2,1,3H3/b18-7+,19-8-/t16-,20-,21-,22+,23-,24+,25+,26-/m1/s1
InChIKey
CKMUTKJMMMBQHA-GSGIULCISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[(2S)-oxiran-2-yl]pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.29266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.29994 197.3
[M+Na]+ 439.28188 199.4
[M-H]- 415.28538 202.5
[M+NH4]+ 434.32648 204.4
[M+K]+ 455.25582 193.9
[M+H-H2O]+ 399.28992 192.7
[M+HCOO]- 461.29086 201.7
[M+CH3COO]- 475.30651 223.6
[M+Na-2H]- 437.26733 189.9
[M]+ 416.29211 192.0
[M]- 416.29321 192.0
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.