PubChemLite - 5306-22-9 (C28H24N6O6)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3C(=O)O)C(=O)NC4=CC=C(C=C4)C5=NCCN5)C(=O)O

InChI

InChI=1S/C28H24N6O6/c35-25(33-17-5-1-15(2-6-17)23-29-9-10-30-23)19-13-22(28(39)40)20(14-21(19)27(37)38)26(36)34-18-7-3-16(4-8-18)24-31-11-12-32-24/h1-8,13-14H,9-12H2,(H,29,30)(H,31,32)(H,33,35)(H,34,36)(H,37,38)(H,39,40)

InChIKey

XYVIUACSGPJNJK-UHFFFAOYSA-N

Compound name

2,5-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]terephthalic 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]+	541.18298	214.8
[M+Na]+	563.16492	214.9
[M-H]-	539.16842	221.9
[M+NH4]+	558.20952	212.8
[M+K]+	579.13886	210.0
[M+H-H2O]+	523.17296	203.7
[M+HCOO]-	585.17390	225.6
[M+CH3COO]-	599.18955	218.4
[M+Na-2H]-	561.15037	210.0
[M]+	540.17515	208.9
[M]-	540.17625	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18298

214.8

[M+Na]+

563.16492

214.9

[M-H]-

539.16842

221.9

[M+NH4]+

558.20952

212.8

[M+K]+

579.13886

210.0

[M+H-H2O]+

523.17296

203.7

[M+HCOO]-

585.17390

225.6

[M+CH3COO]-

599.18955

218.4

[M+Na-2H]-

561.15037

210.0

[M]+

540.17515

208.9

[M]-

540.17625

208.9

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

5306-22-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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