CID 9547294

(22e,24e)-1alpha,26-dihydroxy-22,23,24,25-tetradehydro-27-norvitamin d3 / (22e,24e)-1alpha,26-dihydroxy-22,23,24,25-tetradehydro-27-norcholecalciferol

Structural Information

Molecular Formula
C26H38O3
SMILES
C[C@H](/C=C/C=C/CO)[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/C26H38O3/c1-18(8-5-4-6-15-27)23-12-13-24-20(9-7-14-26(23,24)3)10-11-21-16-22(28)17-25(29)19(21)2/h4-6,8,10-11,18,22-25,27-29H,2,7,9,12-17H2,1,3H3/b6-4+,8-5+,20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
InChIKey
MHARGIPBZQIOAO-JNMOAVOJSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-hydroxyhepta-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

398.2821 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 204.4
[M+Na]+ 421.27132 205.5
[M-H]- 397.27482 205.1
[M+NH4]+ 416.31592 218.2
[M+K]+ 437.24526 196.5
[M+H-H2O]+ 381.27936 198.9
[M+HCOO]- 443.28030 210.7
[M+CH3COO]- 457.29595 217.3
[M+Na-2H]- 419.25677 195.4
[M]+ 398.28155 193.6
[M]- 398.28265 193.6
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.