CID 9547399

(24r,25r)-25,26-epoxy-1alpha,24-dihydroxyvitamin d3 / (24r,25r)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CC[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/C27H42O4/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/h8-9,17,21-25,28-30H,2,5-7,10-16H2,1,3-4H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25-,26-,27-/m1/s1
InChIKey
FMKUQGFLXWBDRU-MKUSHMBISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-[(2R)-2-methyloxiran-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

430.30832 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 200.8
[M+Na]+ 453.29754 203.3
[M-H]- 429.30104 206.0
[M+NH4]+ 448.34214 209.2
[M+K]+ 469.27148 198.6
[M+H-H2O]+ 413.30558 197.1
[M+HCOO]- 475.30652 204.4
[M+CH3COO]- 489.32217 226.0
[M+Na-2H]- 451.28299 194.2
[M]+ 430.30777 196.4
[M]- 430.30887 196.4
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.