CID 23592950

Glutarylglycine

Structural Information

Molecular Formula
C7H11NO5
SMILES
C(CC(=O)NCC(=O)O)CC(=O)O
InChI
InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
NBLKTRLPZFCMJG-UHFFFAOYSA-N
Compound name
5-(carboxymethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

189.06372 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.070996 139.4
[M+Na]+ 212.052938 144.4
[M-H]- 188.056444 136.7
[M+NH4]+ 207.097543 156.8
[M+K]+ 228.026878 144.1
[M+H-H2O]+ 172.060980 134.1
[M+HCOO]- 234.061921 159.6
[M+CH3COO]- 248.077571 179.5
[M+Na-2H]- 210.038386 141.3
[M]+ 189.06317142 139.4
[M]- 189.06426858 139.4
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