CID 131769836

25-hydroxyvitamin d3-26,23-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-MYEQSZOMSA-N
Compound name
(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-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
1
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 208.1
[M+Na]+ 451.28188 213.2
[M+NH4]+ 446.32648 216.3
[M+K]+ 467.25582 207.6
[M-H]- 427.28538 211.2
[M+Na-2H]- 449.26733 208.0
[M]+ 428.29211 209.4
[M]- 428.29321 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe