PubChemLite - 2-[3-({[3-(4-carboxy-5,6-dihydroxypyrimidin-2-yl)phenyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid (C23H16N6O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=N3)O)O)C(=O)O)C4=NC(=C(C(=N4)O)O)C(=O)O

InChI

InChI=1S/C23H16N6O9/c30-15-13(21(34)35)26-17(28-19(15)32)9-3-1-5-11(7-9)24-23(38)25-12-6-2-4-10(8-12)18-27-14(22(36)37)16(31)20(33)29-18/h1-8,30-31H,(H,34,35)(H,36,37)(H2,24,25,38)(H,26,28,32)(H,27,29,33)

InChIKey

BIKGOHBSYPCJQS-UHFFFAOYSA-N

Compound name

2-[3-[[3-(4-carboxy-5,6-dihydroxypyrimidin-2-yl)phenyl]carbamoylamino]phenyl]-5,6-dihydroxypyrimidine-4-carboxylic 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]+	521.10518	214.9
[M+Na]+	543.08712	219.3
[M-H]-	519.09062	217.3
[M+NH4]+	538.13172	209.7
[M+K]+	559.06106	215.9
[M+H-H2O]+	503.09516	202.8
[M+HCOO]-	565.09610	224.9
[M+CH3COO]-	579.11175	242.4
[M+Na-2H]-	541.07257	225.2
[M]+	520.09735	213.5
[M]-	520.09845	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10518

214.9

[M+Na]+

543.08712

219.3

[M-H]-

519.09062

217.3

[M+NH4]+

538.13172

209.7

[M+K]+

559.06106

215.9

[M+H-H2O]+

503.09516

202.8

[M+HCOO]-

565.09610

224.9

[M+CH3COO]-

579.11175

242.4

[M+Na-2H]-

541.07257

225.2

[M]+

520.09735

213.5

[M]-

520.09845

213.5

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

2-[3-({[3-(4-carboxy-5,6-dihydroxypyrimidin-2-yl)phenyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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