CID 9547365

(22e)-(24r,25r)-25,26-epoxy-1alpha,24-dihydroxy-22,23-didehydrovitamin d3 / (22e)-(24r,25r)-25,26-epoxy-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H40O4
SMILES
C[C@H](/C=C/[C@H]([C@]1(CO1)C)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/C27H40O4/c1-17(7-12-25(30)27(4)16-31-27)22-10-11-23-19(6-5-13-26(22,23)3)8-9-20-14-21(28)15-24(29)18(20)2/h7-9,12,17,21-25,28-30H,2,5-6,10-11,13-16H2,1,3-4H3/b12-7+,19-8+,20-9-/t17-,21-,22-,23+,24+,25-,26-,27-/m1/s1
InChIKey
BHERBPSRYGFACH-YFVIFBBESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[(2R)-2-methyloxiran-2-yl]pent-3-en-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

428.29266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 200.3
[M+Na]+ 451.28188 203.2
[M-H]- 427.28538 205.6
[M+NH4]+ 446.32648 208.8
[M+K]+ 467.25582 197.9
[M+H-H2O]+ 411.28992 196.7
[M+HCOO]- 473.29086 204.1
[M+CH3COO]- 487.30651 224.8
[M+Na-2H]- 449.26733 193.7
[M]+ 428.29211 195.2
[M]- 428.29321 195.2
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.