PubChemLite - 748812-53-5 (C25H30N6O2)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

InChI

InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

InChIKey

PAKGYCNZUGIDHV-UHFFFAOYSA-N

Compound name

1-(pentanoylamino)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]cyclopentane-1-carboxamide

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]+	447.25028	203.5
[M+Na]+	469.23222	205.5
[M-H]-	445.23572	209.7
[M+NH4]+	464.27682	210.1
[M+K]+	485.20616	199.5
[M+H-H2O]+	429.24026	191.1
[M+HCOO]-	491.24120	219.8
[M+CH3COO]-	505.25685	209.5
[M+Na-2H]-	467.21767	202.4
[M]+	446.24245	200.2
[M]-	446.24355	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.25028

203.5

[M+Na]+

469.23222

205.5

[M-H]-

445.23572

209.7

[M+NH4]+

464.27682

210.1

[M+K]+

485.20616

199.5

[M+H-H2O]+

429.24026

191.1

[M+HCOO]-

491.24120

219.8

[M+CH3COO]-

505.25685

209.5

[M+Na-2H]-

467.21767

202.4

[M]+

446.24245

200.2

[M]-

446.24355

200.2

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

748812-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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