CID 4474580

Nopalinic acid

Structural Information

Molecular Formula
C10H18N2O6
SMILES
C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN
InChI
InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey
UXZAXFPFSQRZOZ-UHFFFAOYSA-N
Compound name
2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

262.1165 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.123776 159.6
[M+Na]+ 285.105718 161.3
[M-H]- 261.109224 154.3
[M+NH4]+ 280.150323 172.2
[M+K]+ 301.079658 161.1
[M+H-H2O]+ 245.113760 153.1
[M+HCOO]- 307.114701 175.8
[M+CH3COO]- 321.130351 196.2
[M+Na-2H]- 283.091166 156.2
[M]+ 262.11595142 157.1
[M]- 262.11704858 157.1
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