CID 9951814

6-[2-(6-hydroxyheptyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid

Structural Information

Molecular Formula
C18H24N2O5S
SMILES
CC(CCCCCC1=NC(=CS1)C2=C(C(=CC(=N2)C(=O)O)OC)OC)O
InChI
InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23)
InChIKey
RGHLFUKUTGFTCO-UHFFFAOYSA-N
Compound name
6-[2-(6-hydroxyheptyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

380.1406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14788 188.6
[M+Na]+ 403.12982 195.0
[M-H]- 379.13332 190.4
[M+NH4]+ 398.17442 199.0
[M+K]+ 419.10376 191.1
[M+H-H2O]+ 363.13786 180.7
[M+HCOO]- 425.13880 200.9
[M+CH3COO]- 439.15445 213.7
[M+Na-2H]- 401.11527 184.1
[M]+ 380.14005 196.3
[M]- 380.14115 196.3
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.