CID 131769837

25-hydroxyvitamin d3-26,23-lactol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](C[C@@H]1C[C@@]([C@@H](O1)O)(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/C27H42O4/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/h8-9,18,21-25,28-30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9+/t18-,21-,22-,23-,24+,25-,26-,27-/m1/s1
InChIKey
SFOPTSUKUQDFIB-LSTZBGQISA-N
Compound name
(2R,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-methyloxolane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 208.9
[M+Na]+ 453.29754 213.4
[M+NH4]+ 448.34214 217.1
[M+K]+ 469.27148 208.2
[M-H]- 429.30104 211.8
[M+Na-2H]- 451.28299 208.3
[M]+ 430.30777 210.0
[M]- 430.30887 210.0
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

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