PubChemLite - 1143579-76-3 (C29H25N5O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC=C(C=C2)NC(=O)CN3C=C(N=N3)C4=C(OC5=CC(=C(C=C54)C(=O)O)O)C6=CC=CC=C6

InChI

InChI=1S/C29H25N5O6/c35-24-15-25-22(14-21(24)29(37)38)27(28(40-25)18-4-2-1-3-5-18)23-16-34(32-31-23)17-26(36)30-19-6-8-20(9-7-19)33-10-12-39-13-11-33/h1-9,14-16,35H,10-13,17H2,(H,30,36)(H,37,38)

InChIKey

XDUPIYKMBPUQSZ-UHFFFAOYSA-N

Compound name

6-hydroxy-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-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]+	540.18778	220.6
[M+Na]+	562.16972	225.0
[M-H]-	538.17322	232.1
[M+NH4]+	557.21432	218.9
[M+K]+	578.14366	221.6
[M+H-H2O]+	522.17776	208.9
[M+HCOO]-	584.17870	231.7
[M+CH3COO]-	598.19435	226.2
[M+Na-2H]-	560.15517	217.4
[M]+	539.17995	221.4
[M]-	539.18105	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.18778

220.6

[M+Na]+

562.16972

225.0

[M-H]-

538.17322

232.1

[M+NH4]+

557.21432

218.9

[M+K]+

578.14366

221.6

[M+H-H2O]+

522.17776

208.9

[M+HCOO]-

584.17870

231.7

[M+CH3COO]-

598.19435

226.2

[M+Na-2H]-

560.15517

217.4

[M]+

539.17995

221.4

[M]-

539.18105

221.4

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

1143579-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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