CID 68849

Valperinol

Structural Information

Molecular Formula
C16H27NO4
SMILES
C[C@@H]1[C@H]2C[C@@H]([C@@]3([C@H]2[C@@H](O[C@H]1O3)OC)CN4CCCCC4)O
InChI
InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1
InChIKey
KZSHXABWNBVUTK-GBIHRFPISA-N
Compound name
(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

22
Patents

297.194 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.201276 164.5
[M+Na]+ 320.183218 167.1
[M-H]- 296.186724 164.1
[M+NH4]+ 315.227823 183.3
[M+K]+ 336.157158 166.3
[M+H-H2O]+ 280.191260 157.5
[M+HCOO]- 342.192201 167.6
[M+CH3COO]- 356.207851 172.6
[M+Na-2H]- 318.168666 169.4
[M]+ 297.19345142 164.8
[M]- 297.19454858 164.8
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.