CID 9547255

(24r)-1alpha,24,25,26-tetrahydroxyvitamin d2 / (24r)-1alpha,24,25,26-tetrahydroxyergocalciferol

Structural Information

Molecular Formula
C28H44O5
SMILES
C[C@H](/C=C/[C@](C)(C(C)(CO)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/C28H44O5/c1-18(12-14-27(4,32)28(5,33)17-29)23-10-11-24-20(7-6-13-26(23,24)3)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/t18-,22-,23-,24+,25+,26-,27-,28?/m1/s1
InChIKey
JIKNSRWYDSGVIZ-SEDDFBIYSA-N
Compound name
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-ene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.31888 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.32616 216.7
[M+Na]+ 483.30810 215.9
[M-H]- 459.31160 214.4
[M+NH4]+ 478.35270 226.5
[M+K]+ 499.28204 209.0
[M+H-H2O]+ 443.31614 213.5
[M+HCOO]- 505.31708 216.3
[M+CH3COO]- 519.33273 225.9
[M+Na-2H]- 481.29355 210.2
[M]+ 460.31833 206.3
[M]- 460.31943 206.3
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.