CID 9547612

1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin d3

Structural Information

Molecular Formula
C31H52O5
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCCO)O)C
InChI
InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1
InChIKey
WONSAWOUOLMNHF-FCDOGPSYSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

504.38147 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.38875 230.7
[M+Na]+ 527.37069 229.2
[M-H]- 503.37419 229.3
[M+NH4]+ 522.41529 239.6
[M+K]+ 543.34463 222.3
[M+H-H2O]+ 487.37873 225.9
[M+HCOO]- 549.37967 232.1
[M+CH3COO]- 563.39532 238.8
[M+Na-2H]- 525.35614 220.9
[M]+ 504.38092 224.6
[M]- 504.38202 224.6
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

patents stripe