PubChemLite - Avp-13358 (C30H29N5O2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(=O)NC7=CC=CC=N7

InChI

InChI=1S/C30H29N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36)

InChIKey

LUPHOOKVGNVAFT-UHFFFAOYSA-N

Compound name

2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-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]+	492.23940	193.0
[M+Na]+	514.22134	192.3
[M-H]-	490.22484	192.8
[M+NH4]+	509.26594	202.8
[M+K]+	530.19528	185.8
[M+H-H2O]+	474.22938	179.0
[M+HCOO]-	536.23032	195.6
[M+CH3COO]-	550.24597	196.1
[M+Na-2H]-	512.20679	201.3
[M]+	491.23157	191.4
[M]-	491.23267	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23940

193.0

[M+Na]+

514.22134

192.3

[M-H]-

490.22484

192.8

[M+NH4]+

509.26594

202.8

[M+K]+

530.19528

185.8

[M+H-H2O]+

474.22938

179.0

[M+HCOO]-

536.23032

195.6

[M+CH3COO]-

550.24597

196.1

[M+Na-2H]-

512.20679

201.3

[M]+

491.23157

191.4

[M]-

491.23267

191.4

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

Avp-13358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe