CID 9951814

188048-45-5

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

2
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 191.0
[M+Na]+ 403.12982 200.1
[M+NH4]+ 398.17442 195.0
[M+K]+ 419.10376 196.0
[M-H]- 379.13332 190.4
[M+Na-2H]- 401.11527 192.9
[M]+ 380.14005 192.2
[M]- 380.14115 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe