CID 5283754

(20s)-1alpha,20,25-trihydroxyvitamin d3 / (20s)-1alpha,20,25-trihydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O
InChI
InChI=1S/C27H44O4/c1-18-20(16-21(28)17-23(18)29)10-9-19-8-6-14-26(4)22(19)11-12-24(26)27(5,31)15-7-13-25(2,3)30/h9-10,21-24,28-31H,1,6-8,11-17H2,2-5H3/b19-9+,20-10-/t21-,22+,23+,24+,26+,27+/m1/s1
InChIKey
XIVGHFZETSYMIB-DACLUIDISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,6-dihydroxy-6-methylheptan-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

432.32397 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.7
[M+Na]+ 455.31319 211.9
[M-H]- 431.31669 211.0
[M+NH4]+ 450.35779 223.6
[M+K]+ 471.28713 205.0
[M+H-H2O]+ 415.32123 207.9
[M+HCOO]- 477.32217 213.8
[M+CH3COO]- 491.33782 223.0
[M+Na-2H]- 453.29864 206.5
[M]+ 432.32342 202.6
[M]- 432.32452 202.6
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.