PubChemLite - 166592-21-8 (C29H32N6O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CN(CC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C29H32N6O3/c1-2-3-17-35(27(36)20-34(21-28(37)38)18-22-9-5-4-6-10-22)19-23-13-15-24(16-14-23)25-11-7-8-12-26(25)29-30-32-33-31-29/h4-16H,2-3,17-21H2,1H3,(H,37,38)(H,30,31,32,33)

InChIKey

JBQDMYZGSBABOI-UHFFFAOYSA-N

Compound name

2-[benzyl-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-oxoethyl]amino]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]+	513.26088	220.9
[M+Na]+	535.24282	221.4
[M-H]-	511.24632	227.7
[M+NH4]+	530.28742	220.9
[M+K]+	551.21676	215.9
[M+H-H2O]+	495.25086	206.6
[M+HCOO]-	557.25180	236.9
[M+CH3COO]-	571.26745	248.0
[M+Na-2H]-	533.22827	220.1
[M]+	512.25305	222.0
[M]-	512.25415	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26088

220.9

[M+Na]+

535.24282

221.4

[M-H]-

511.24632

227.7

[M+NH4]+

530.28742

220.9

[M+K]+

551.21676

215.9

[M+H-H2O]+

495.25086

206.6

[M+HCOO]-

557.25180

236.9

[M+CH3COO]-

571.26745

248.0

[M+Na-2H]-

533.22827

220.1

[M]+

512.25305

222.0

[M]-

512.25415

222.0

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

166592-21-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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