CID 24779654

22-hydroxy vitamin d4

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C(C)C
InChI
InChI=1S/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24-,25+,26-,27+,28+/m0/s1
InChIKey
XSQPEDUIZLIJNM-WNDUGIHJSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3R,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 211.2
[M+Na]+ 437.33902 209.5
[M-H]- 413.34252 212.5
[M+NH4]+ 432.38362 224.7
[M+K]+ 453.31296 203.2
[M+H-H2O]+ 397.34706 205.8
[M+HCOO]- 459.34800 214.8
[M+CH3COO]- 473.36365 227.3
[M+Na-2H]- 435.32447 198.6
[M]+ 414.34925 200.8
[M]- 414.35035 200.8
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.