PubChemLite - [5-(5-amino-1h-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid (C21H16N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=CC(=C2)CC(=O)O)C3=CC4=C(N3)C=CC(=N4)N)O

InChI

InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)

InChIKey

BVBGZXXLVHYBKI-UHFFFAOYSA-N

Compound name

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic 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]+	405.11934	189.9
[M+Na]+	427.10128	196.2
[M-H]-	403.10478	195.4
[M+NH4]+	422.14588	196.7
[M+K]+	443.07522	185.6
[M+H-H2O]+	387.10932	184.6
[M+HCOO]-	449.11026	208.5
[M+CH3COO]-	463.12591	214.1
[M+Na-2H]-	425.08673	194.0
[M]+	404.11151	187.4
[M]-	404.11261	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.11934

189.9

[M+Na]+

427.10128

196.2

[M-H]-

403.10478

195.4

[M+NH4]+

422.14588

196.7

[M+K]+

443.07522

185.6

[M+H-H2O]+

387.10932

184.6

[M+HCOO]-

449.11026

208.5

[M+CH3COO]-

463.12591

214.1

[M+Na-2H]-

425.08673

194.0

[M]+

404.11151

187.4

[M]-

404.11261

187.4

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

[5-(5-amino-1h-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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