CID 9547437

1alpha,25-dihydroxy-24a-homo-22-thiavitamin d3 / 1alpha,25-dihydroxy-24a-homo-22-thiacholecalciferol

Structural Information

Molecular Formula
C27H44O3S
SMILES
C[C@@H]([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)SCCCC(C)(C)O
InChI
InChI=1S/C27H44O3S/c1-18-21(16-22(28)17-25(18)29)10-9-20-8-6-14-27(5)23(11-12-24(20)27)19(2)31-15-7-13-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25-,27+/m0/s1
InChIKey
KGKMGJWJMWAPLE-MWQBTWHKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-hydroxy-4-methylpentyl)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

448.30112 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30840 213.6
[M+Na]+ 471.29034 213.5
[M-H]- 447.29384 213.6
[M+NH4]+ 466.33494 226.0
[M+K]+ 487.26428 206.2
[M+H-H2O]+ 431.29838 209.4
[M+HCOO]- 493.29932 212.8
[M+CH3COO]- 507.31497 226.7
[M+Na-2H]- 469.27579 205.0
[M]+ 448.30057 207.4
[M]- 448.30167 207.4
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.