CID 9547564

(22e)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homovitamin d3 / (22e)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homocholecalciferol

Structural Information

Molecular Formula
C30H48O3
SMILES
CCC(CC)(CC/C=C/[C@@H](C)[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)O
InChI
InChI=1S/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8,11,13-14,21,25-28,31-33H,4,6-7,9-10,12,15-20H2,1-3,5H3/b11-8+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
FDGRGXLYGSXKRF-JBINGYQBSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-7-ethyl-7-hydroxynon-3-en-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

1
Patents

456.36035 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 220.9
[M+Na]+ 479.349568 220.2
[M-H]- 455.353074 220.9
[M+NH4]+ 474.394173 232.5
[M+K]+ 495.323508 211.9
[M+H-H2O]+ 439.357610 215.8
[M+HCOO]- 501.358551 224.1
[M+CH3COO]- 515.374201 230.8
[M+Na-2H]- 477.335016 211.6
[M]+ 456.35980142 212.0
[M]- 456.36089858 212.0
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.