CID 15957872

Methyl 2,5-bis[(3,4-dihydroxybenzoyl)amino]pentanoate

Structural Information

Molecular Formula
C20H22N2O8
SMILES
COC(=O)C(CCCNC(=O)C1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C20H22N2O8/c1-30-20(29)13(22-19(28)12-5-7-15(24)17(26)10-12)3-2-8-21-18(27)11-4-6-14(23)16(25)9-11/h4-7,9-10,13,23-26H,2-3,8H2,1H3,(H,21,27)(H,22,28)
InChIKey
ZPUYUPFXLYPZME-UHFFFAOYSA-N
Compound name
methyl 2,5-bis[(3,4-dihydroxybenzoyl)amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.1376 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14488 194.5
[M+Na]+ 441.12682 196.8
[M-H]- 417.13032 195.7
[M+NH4]+ 436.17142 200.6
[M+K]+ 457.10076 195.3
[M+H-H2O]+ 401.13486 185.7
[M+HCOO]- 463.13580 210.7
[M+CH3COO]- 477.15145 223.8
[M+Na-2H]- 439.11227 191.6
[M]+ 418.13705 194.9
[M]- 418.13815 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.