CID 15957857

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

Structural Information

Molecular Formula
C18H18N2O10
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)NCCC(C(=O)O)NC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C18H18N2O10/c21-10-3-7(4-11(22)14(10)25)16(27)19-2-1-9(18(29)30)20-17(28)8-5-12(23)15(26)13(24)6-8/h3-6,9,21-26H,1-2H2,(H,19,27)(H,20,28)(H,29,30)
InChIKey
HFWZRIWFWBRJLY-UHFFFAOYSA-N
Compound name
2,4-bis[(3,4,5-trihydroxybenzoyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.09613 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10341 190.4
[M+Na]+ 445.08535 193.1
[M-H]- 421.08885 188.5
[M+NH4]+ 440.12995 194.3
[M+K]+ 461.05929 192.3
[M+H-H2O]+ 405.09339 182.2
[M+HCOO]- 467.09433 202.8
[M+CH3COO]- 481.10998 221.9
[M+Na-2H]- 443.07080 186.1
[M]+ 422.09558 188.5
[M]- 422.09668 188.5
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.