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
trans-(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]+ 445.331246 214.9
[M+Na]+ 467.313188 214.2
[M-H]- 443.316694 213.9
[M+NH4]+ 462.357793 226.1
[M+K]+ 483.287128 207.0
[M+H-H2O]+ 427.321230 210.8
[M+HCOO]- 489.322171 216.4
[M+CH3COO]- 503.337821 226.0
[M+Na-2H]- 465.298636 205.5
[M]+ 444.32342142 204.5
[M]- 444.32451858 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.