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
(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]+ 457.36763 220.9
[M+Na]+ 479.34957 220.2
[M-H]- 455.35307 220.9
[M+NH4]+ 474.39417 232.5
[M+K]+ 495.32351 211.9
[M+H-H2O]+ 439.35761 215.8
[M+HCOO]- 501.35855 224.1
[M+CH3COO]- 515.37420 230.8
[M+Na-2H]- 477.33502 211.6
[M]+ 456.35980 212.0
[M]- 456.36090 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.