CID 10025615

1alpha-hydroxyvitamin d5

Structural Information

Molecular Formula
C29H48O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C(C)C
InChI
InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22-,25-,26-,27+,28+,29-/m1/s1
InChIKey
NWFOBODUYTUMNC-VPSCEVSQSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-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
2
Annotation Hits

19
References

53
Patents

428.36542 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 214.8
[M+Na]+ 451.35464 219.9
[M+NH4]+ 446.39924 221.9
[M+K]+ 467.32858 213.2
[M-H]- 427.35814 215.9
[M+Na-2H]- 449.34009 213.0
[M]+ 428.36487 215.5
[M]- 428.36597 215.5
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