CID 5283733

1alpha,18-dihydroxyvitamin d3 / 1alpha,18-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)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)CO
InChI
InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-21(9-6-14-27(24,25)17-28)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,18-19,23-26,28-30H,4-9,12-17H2,1-3H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27+/m1/s1
InChIKey
VCIZCIQUIKJJNV-LZKAOUBJSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-(hydroxymethyl)-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 210.5
[M+Na]+ 439.31826 210.1
[M-H]- 415.32176 210.8
[M+NH4]+ 434.36286 223.5
[M+K]+ 455.29220 202.8
[M+H-H2O]+ 399.32630 205.0
[M+HCOO]- 461.32724 215.0
[M+CH3COO]- 475.34289 223.8
[M+Na-2H]- 437.30371 199.9
[M]+ 416.32849 201.0
[M]- 416.32959 201.0
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

No patent data available for this compound.