PubChemLite - 141872-46-0 (C23H23N7O2)

Structural Information

Molecular Formula

SMILES

CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=NC=C4C(=O)O

InChI

InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)

InChIKey

AHZXSVWCNDLJER-UHFFFAOYSA-N

Compound name

4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-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]+	430.19858	201.3
[M+Na]+	452.18052	215.3
[M+NH4]+	447.22512	204.8
[M+K]+	468.15446	211.1
[M-H]-	428.18402	205.2
[M+Na-2H]-	450.16597	211.1
[M]+	429.19075	204.2
[M]-	429.19185	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19858

201.3

[M+Na]+

452.18052

215.3

[M+NH4]+

447.22512

204.8

[M+K]+

468.15446

211.1

[M-H]-

428.18402

205.2

[M+Na-2H]-

450.16597

211.1

[M]+

429.19075

204.2

[M]-

429.19185

204.2

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

141872-46-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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