CID 9547461

(22e,24e)-1alpha,25-dihydroxy-22,23,24,24a-tetradehydro-24a-homovitamin d3 / (22e,24e)-1alpha,25-dihydroxy-22,23,24,24a-tetradehydro-24a-homocholecalciferol

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@H](/C=C/C=C/C(C)(C)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/C28H42O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h6-7,9,11-12,15,19,23-26,29-31H,2,8,10,13-14,16-18H2,1,3-5H3/b9-6+,15-7+,21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
InChIKey
HBJLYKUXVNXCRG-YMUZUNFMSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-hydroxy-7-methylocta-3,5-dien-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

426.3134 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 211.4
[M+Na]+ 449.30262 212.0
[M-H]- 425.30612 212.0
[M+NH4]+ 444.34722 224.3
[M+K]+ 465.27656 203.5
[M+H-H2O]+ 409.31066 206.8
[M+HCOO]- 471.31160 215.6
[M+CH3COO]- 485.32725 223.6
[M+Na-2H]- 447.28807 203.1
[M]+ 426.31285 201.1
[M]- 426.31395 201.1
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.