PubChemLite - Ur-7247 (C24H26N6O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=C(C(=N1)C(C)C)C(=O)O)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

InChI

InChI=1S/C24H26N6O2/c1-4-13-30-20(21(24(31)32)22(27-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12,15H,4,13-14H2,1-3H3,(H,31,32)(H,25,26,28,29)

InChIKey

FOVKKLYIXHRZPA-UHFFFAOYSA-N

Compound name

3-propan-2-yl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-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]+	431.21901	204.2
[M+Na]+	453.20095	218.3
[M+NH4]+	448.24555	207.5
[M+K]+	469.17489	216.4
[M-H]-	429.20445	207.0
[M+Na-2H]-	451.18640	212.0
[M]+	430.21118	206.8
[M]-	430.21228	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21901

204.2

[M+Na]+

453.20095

218.3

[M+NH4]+

448.24555

207.5

[M+K]+

469.17489

216.4

[M-H]-

429.20445

207.0

[M+Na-2H]-

451.18640

212.0

[M]+

430.21118

206.8

[M]-

430.21228

206.8

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

Ur-7247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe