PubChemLite - Avoralstat (C28H27N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C=C)C(=O)NC2=CC=C(C=C2)C(=N)N)C3=C(N=C(C=C3)C(=O)NCC4CC4)C(=O)O

InChI

InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)

InChIKey

TUWMKPVJGGWGNL-UHFFFAOYSA-N

Compound name

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-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]+	514.20851	213.8
[M+Na]+	536.19045	217.9
[M-H]-	512.19395	223.6
[M+NH4]+	531.23505	211.8
[M+K]+	552.16439	211.7
[M+H-H2O]+	496.19849	204.3
[M+HCOO]-	558.19943	234.0
[M+CH3COO]-	572.21508	256.5
[M+Na-2H]-	534.17590	211.4
[M]+	513.20068	215.2
[M]-	513.20178	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20851

213.8

[M+Na]+

536.19045

217.9

[M-H]-

512.19395

223.6

[M+NH4]+

531.23505

211.8

[M+K]+

552.16439

211.7

[M+H-H2O]+

496.19849

204.3

[M+HCOO]-

558.19943

234.0

[M+CH3COO]-

572.21508

256.5

[M+Na-2H]-

534.17590

211.4

[M]+

513.20068

215.2

[M]-

513.20178

215.2

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

Avoralstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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