CID 9547541

(22r)-1alpha,22,25-trihydroxy-24a,24b-dihomo-20-epivitamin d3 / (22r)-1alpha,22,25-trihydroxy-24a,24b-dihomo-20-epicholecalciferol

Structural Information

Molecular Formula
C29H48O4
SMILES
C[C@H]([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)[C@@H](CCCCC(C)(C)O)O
InChI
InChI=1S/C29H48O4/c1-19-22(17-23(30)18-27(19)32)12-11-21-9-8-16-29(5)24(13-14-25(21)29)20(2)26(31)10-6-7-15-28(3,4)33/h11-12,20,23-27,30-33H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25+,26-,27+,29-/m1/s1
InChIKey
NDBKWVZLZHGVSI-CPVFFCQCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-3,8-dihydroxy-8-methylnonan-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

460.35526 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 220.1
[M+Na]+ 483.34448 218.5
[M-H]- 459.34798 218.8
[M+NH4]+ 478.38908 230.6
[M+K]+ 499.31842 211.8
[M+H-H2O]+ 443.35252 215.7
[M+HCOO]- 505.35346 221.1
[M+CH3COO]- 519.36911 230.2
[M+Na-2H]- 481.32993 210.2
[M]+ 460.35471 210.8
[M]- 460.35581 210.8
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.