CID 9547295

(17e)-1alpha,25-dihydroxy-17,20-didehydro-21-norvitamin d3 / (17e)-1alpha,25-dihydroxy-17,20-didehydro-21-norcholecalciferol

Structural Information

Molecular Formula
C26H40O3
SMILES
C[C@]1\2CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC/C2=C\CCCC(C)(C)O
InChI
InChI=1S/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3/b19-10+,20-11-,21-9+/t22-,23+,24+,26-/m1/s1
InChIKey
WAQLIOVKGGWXKO-BSEONHEZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.29776 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.30504 204.8
[M+Na]+ 423.28698 206.2
[M-H]- 399.29048 205.6
[M+NH4]+ 418.33158 218.8
[M+K]+ 439.26092 198.0
[M+H-H2O]+ 383.29502 200.0
[M+HCOO]- 445.29596 210.4
[M+CH3COO]- 459.31161 218.1
[M+Na-2H]- 421.27243 198.4
[M]+ 400.29721 195.2
[M]- 400.29831 195.2
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.