CID 9547498

(20s)-1alpha,20,25-trihydroxy-24a-homovitamin d3 / (20s)-1alpha,20,25-trihydroxy-24a-homocholecalciferol

Structural Information

Molecular Formula
C28H46O4
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)(CCCCC(C)(C)O)O
InChI
InChI=1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-8-15-27(4)23(20)12-13-25(27)28(5,32)16-7-6-14-26(2,3)31/h10-11,22-25,29-32H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1
InChIKey
ZGTCTEBBFVUQEB-JYUOZGIFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-dihydroxy-7-methyloctan-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

446.3396 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 215.8
[M+Na]+ 469.32882 215.6
[M-H]- 445.33232 214.9
[M+NH4]+ 464.37342 227.2
[M+K]+ 485.30276 208.5
[M+H-H2O]+ 429.33686 211.8
[M+HCOO]- 491.33780 217.6
[M+CH3COO]- 505.35345 226.0
[M+Na-2H]- 467.31427 210.2
[M]+ 446.33905 207.0
[M]- 446.34015 207.0
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.