PubChemLite - 3,5-biscaffeoyldiaminobenzoic acid (C25H20N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)NC2=CC(=CC(=C2)C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C25H20N2O8/c28-19-5-1-14(9-21(19)30)3-7-23(32)26-17-11-16(25(34)35)12-18(13-17)27-24(33)8-4-15-2-6-20(29)22(31)10-15/h1-13,28-31H,(H,26,32)(H,27,33)(H,34,35)/b7-3+,8-4+

InChIKey

YNBYMOWMZDKISK-FCXRPNKRSA-N

Compound name

3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.12926	209.9
[M+Na]+	499.11120	213.0
[M-H]-	475.11470	213.3
[M+NH4]+	494.15580	212.7
[M+K]+	515.08514	208.5
[M+H-H2O]+	459.11924	200.0
[M+HCOO]-	521.12018	225.2
[M+CH3COO]-	535.13583	233.5
[M+Na-2H]-	497.09665	206.5
[M]+	476.12143	207.7
[M]-	476.12253	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.12926

209.9

[M+Na]+

499.11120

213.0

[M-H]-

475.11470

213.3

[M+NH4]+

494.15580

212.7

[M+K]+

515.08514

208.5

[M+H-H2O]+

459.11924

200.0

[M+HCOO]-

521.12018

225.2

[M+CH3COO]-

535.13583

233.5

[M+Na-2H]-

497.09665

206.5

[M]+

476.12143

207.7

[M]-

476.12253

207.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3,5-biscaffeoyldiaminobenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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