CID 15957861

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

Structural Information

Molecular Formula
C19H20N2O10
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C19H20N2O10/c22-11-4-8(5-12(23)15(11)26)17(28)20-3-1-2-10(19(30)31)21-18(29)9-6-13(24)16(27)14(25)7-9/h4-7,10,22-27H,1-3H2,(H,20,28)(H,21,29)(H,30,31)
InChIKey
SEKAUTOELDKFPJ-UHFFFAOYSA-N
Compound name
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.1118 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11908 194.6
[M+Na]+ 459.10102 196.8
[M-H]- 435.10452 192.5
[M+NH4]+ 454.14562 198.0
[M+K]+ 475.07496 195.9
[M+H-H2O]+ 419.10906 186.2
[M+HCOO]- 481.11000 206.7
[M+CH3COO]- 495.12565 224.8
[M+Na-2H]- 457.08647 189.8
[M]+ 436.11125 193.0
[M]- 436.11235 193.0
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.