CID 5283724

2alpha-hydroxyvitamin d3 / 2alpha-hydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O2
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@@H](CC3=C)O)O)C
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-17-26(29)25(28)16-20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24+,25-,26-,27-/m1/s1
InChIKey
JPHQTWWCNKGWOA-AHPVHTJCSA-N
Compound name
(1R,2R,4Z)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.33414 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 207.1
[M+Na]+ 423.32336 207.3
[M-H]- 399.32686 208.9
[M+NH4]+ 418.36796 221.6
[M+K]+ 439.29730 200.0
[M+H-H2O]+ 383.33140 201.4
[M+HCOO]- 445.33234 213.0
[M+CH3COO]- 459.34799 223.8
[M+Na-2H]- 421.30881 196.6
[M]+ 400.33359 197.9
[M]- 400.33469 197.9
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.