CID 441561

Cucumopine

Structural Information

Molecular Formula
C11H13N3O6
SMILES
C1[C@H](N[C@](C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1
InChIKey
XGCZNSAJOHDWQS-KGFZYKRKSA-N
Compound name
(4S,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

100
Patents

283.08044 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.087716 161.1
[M+Na]+ 306.069658 166.7
[M-H]- 282.073164 155.0
[M+NH4]+ 301.114263 173.5
[M+K]+ 322.043598 163.5
[M+H-H2O]+ 266.077700 155.4
[M+HCOO]- 328.078641 169.9
[M+CH3COO]- 342.094291 187.5
[M+Na-2H]- 304.055106 161.7
[M]+ 283.07989142 156.8
[M]- 283.08098858 156.8
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