CID 15957855

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

Structural Information

Molecular Formula
C18H18N2O8
SMILES
C1=CC(=C(C=C1C(=O)NCCC(C(=O)O)NC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C18H18N2O8/c21-12-3-1-9(7-14(12)23)16(25)19-6-5-11(18(27)28)20-17(26)10-2-4-13(22)15(24)8-10/h1-4,7-8,11,21-24H,5-6H2,(H,19,25)(H,20,26)(H,27,28)
InChIKey
VVOOXFMJDHFDPY-UHFFFAOYSA-N
Compound name
2,4-bis[(3,4-dihydroxybenzoyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.10632 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11360 185.6
[M+Na]+ 413.09554 188.3
[M-H]- 389.09904 185.8
[M+NH4]+ 408.14014 192.1
[M+K]+ 429.06948 186.5
[M+H-H2O]+ 373.10358 177.4
[M+HCOO]- 435.10452 201.0
[M+CH3COO]- 449.12017 216.9
[M+Na-2H]- 411.08099 183.2
[M]+ 390.10577 183.7
[M]- 390.10687 183.7
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.