CID 9547254

(25s)-1alpha,25,26-trihydroxyvitamin d2 / (25s)-1alpha,25,26-trihydroxyergocalciferol

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@H](C)[C@@](C)(CO)O)[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
InChI
InChI=1S/C28H44O4/c1-18(8-9-19(2)28(5,32)17-29)24-12-13-25-21(7-6-14-27(24,25)4)10-11-22-15-23(30)16-26(31)20(22)3/h8-11,18-19,23-26,29-32H,3,6-7,12-17H2,1-2,4-5H3/b9-8+,21-10+,22-11-/t18-,19+,23-,24-,25+,26+,27-,28-/m1/s1
InChIKey
BXQJQHRLBLTYMC-SYGKCOSYSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S,6S)-6,7-dihydroxy-5,6-dimethylhept-3-en-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
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 214.9
[M+Na]+ 467.31319 214.2
[M-H]- 443.31669 213.9
[M+NH4]+ 462.35779 226.1
[M+K]+ 483.28713 207.0
[M+H-H2O]+ 427.32123 210.8
[M+HCOO]- 489.32217 216.4
[M+CH3COO]- 503.33782 226.0
[M+Na-2H]- 465.29864 205.5
[M]+ 444.32342 204.5
[M]- 444.32452 204.5
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.