CID 15957859

2,5-bis[(3,4-dihydroxybenzoyl)amino]pentanoic acid

Structural Information

Molecular Formula
C19H20N2O8
SMILES
C1=CC(=C(C=C1C(=O)NCCCC(C(=O)O)NC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C19H20N2O8/c22-13-5-3-10(8-15(13)24)17(26)20-7-1-2-12(19(28)29)21-18(27)11-4-6-14(23)16(25)9-11/h3-6,8-9,12,22-25H,1-2,7H2,(H,20,26)(H,21,27)(H,28,29)
InChIKey
PHQCZMBVVBCKBE-UHFFFAOYSA-N
Compound name
2,5-bis[(3,4-dihydroxybenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.12198 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12926 189.9
[M+Na]+ 427.11120 192.1
[M-H]- 403.11470 189.9
[M+NH4]+ 422.15580 195.8
[M+K]+ 443.08514 190.2
[M+H-H2O]+ 387.11924 181.5
[M+HCOO]- 449.12018 204.9
[M+CH3COO]- 463.13583 219.8
[M+Na-2H]- 425.09665 187.0
[M]+ 404.12143 188.3
[M]- 404.12253 188.3
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

No patent data available for this compound.