CID 10062746

2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxyvitamin d3

Structural Information

Molecular Formula
C30H50O4
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)CCCO)O)C
InChI
InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
InChIKey
QOVWEUHJARWCDV-RQSRSJTKSA-N
Compound name
(1R,2S,3S,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-(3-hydroxypropyl)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

180
References

3
Patents

474.3709 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 224.2
[M+Na]+ 497.36012 223.4
[M-H]- 473.36362 223.0
[M+NH4]+ 492.40472 234.5
[M+K]+ 513.33406 215.8
[M+H-H2O]+ 457.36816 219.7
[M+HCOO]- 519.36910 225.8
[M+CH3COO]- 533.38475 233.6
[M+Na-2H]- 495.34557 214.4
[M]+ 474.37035 216.2
[M]- 474.37145 216.2
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