CID 124203831

Pf-06761281

Structural Information

Molecular Formula
C13H17NO6
SMILES
CC1=CC(=C(N=C1)OC)CC[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKey
FGYMJXFSHBLHLW-CYBMUJFWSA-N
Compound name
(2R)-2-hydroxy-2-[2-(2-methoxy-5-methyl-3-pyridinyl)ethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

283.1056 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.112876 162.1
[M+Na]+ 306.094818 168.1
[M-H]- 282.098324 160.4
[M+NH4]+ 301.139423 174.4
[M+K]+ 322.068758 166.4
[M+H-H2O]+ 266.102860 155.8
[M+HCOO]- 328.103801 177.5
[M+CH3COO]- 342.119451 194.0
[M+Na-2H]- 304.080266 164.2
[M]+ 283.10505142 164.6
[M]- 283.10614858 164.6
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