CID 9547253

1,24,25-trihydroxyergocalciferol

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@](C)(C(C)(C)O)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(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
InChIKey
KRGCLKZOZQUAFK-ABEKVIRTSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-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
2
Annotation Hits

3
References

65
Patents

444.32397 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 213.6
[M+Na]+ 467.31319 213.5
[M-H]- 443.31669 212.8
[M+NH4]+ 462.35779 225.0
[M+K]+ 483.28713 206.5
[M+H-H2O]+ 427.32123 210.2
[M+HCOO]- 489.32217 214.6
[M+CH3COO]- 503.33782 225.6
[M+Na-2H]- 465.29864 207.0
[M]+ 444.32342 203.5
[M]- 444.32452 203.5
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.