CID 9547571

26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol

Structural Information

Molecular Formula
C30H50O3S
SMILES
CCCC(CCC)(CCS[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/C30H50O3S/c1-6-14-30(33,15-7-2)17-18-34-22(4)26-12-13-27-23(9-8-16-29(26,27)5)10-11-24-19-25(31)20-28(32)21(24)3/h10-11,22,25-28,31-33H,3,6-9,12-20H2,1-2,4-5H3/b23-10+,24-11-/t22-,25+,26+,27-,28-,29+/m0/s1
InChIKey
DHHHZPHUXCNBHF-ITTRCMFSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-propylhexyl)sulfanylethyl]-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

490.34805 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.35533 225.5
[M+Na]+ 513.33727 224.0
[M-H]- 489.34077 224.8
[M+NH4]+ 508.38187 236.2
[M+K]+ 529.31121 216.2
[M+H-H2O]+ 473.34531 220.9
[M+HCOO]- 535.34625 223.8
[M+CH3COO]- 549.36190 235.5
[M+Na-2H]- 511.32272 215.6
[M]+ 490.34750 220.3
[M]- 490.34860 220.3
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.