CID 9547557

(22r)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin d3 / (22r)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,23,24,24-tetradehydrocholecalciferol

Structural Information

Molecular Formula
C30H46O4
SMILES
CCC(CC)(C#C[C@@H]([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)OC)O
InChI
InChI=1S/C30H46O4/c1-7-30(33,8-2)17-15-28(34-6)21(4)25-13-14-26-22(10-9-16-29(25,26)5)11-12-23-18-24(31)19-27(32)20(23)3/h11-12,21,24-28,31-33H,3,7-10,13-14,16,18-19H2,1-2,4-6H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,28-,29+/m0/s1
InChIKey
GUSFLJALBCPIGE-WSCYWCSUSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3R)-6-ethyl-6-hydroxy-3-methoxyoct-4-yn-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

470.3396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 224.4
[M+Na]+ 493.32882 227.9
[M-H]- 469.33232 223.8
[M+NH4]+ 488.37342 234.3
[M+K]+ 509.30276 217.1
[M+H-H2O]+ 453.33686 214.3
[M+HCOO]- 515.33780 223.4
[M+CH3COO]- 529.35345 235.0
[M+Na-2H]- 491.31427 214.4
[M]+ 470.33905 212.0
[M]- 470.34015 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.