PubChemLite - Nsc651609 (C31H41N5O2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CN4C5=CC=CC=C5N(C4=N)CC(=O)NC67CC8CC(C6)CC(C8)C7

InChI

InChI=1S/C31H41N5O2/c32-29-35(17-27(37)33-30-11-19-5-20(12-30)7-21(6-19)13-30)25-3-1-2-4-26(25)36(29)18-28(38)34-31-14-22-8-23(15-31)10-24(9-22)16-31/h1-4,19-24,32H,5-18H2,(H,33,37)(H,34,38)

InChIKey

MIPWDTYHLMYPFU-UHFFFAOYSA-N

Compound name

N-(1-adamantyl)-2-[3-[2-(1-adamantylamino)-2-oxoethyl]-2-iminobenzimidazol-1-yl]acetamide

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]+	516.33333	174.2
[M+Na]+	538.31527	164.5
[M-H]-	514.31877	163.5
[M+NH4]+	533.35987	187.4
[M+K]+	554.28921	159.3
[M+H-H2O]+	498.32331	156.6
[M+HCOO]-	560.32425	162.3
[M+CH3COO]-	574.33990	172.0
[M+Na-2H]-	536.30072	181.2
[M]+	515.32550	170.1
[M]-	515.32660	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.33333

174.2

[M+Na]+

538.31527

164.5

[M-H]-

514.31877

163.5

[M+NH4]+

533.35987

187.4

[M+K]+

554.28921

159.3

[M+H-H2O]+

498.32331

156.6

[M+HCOO]-

560.32425

162.3

[M+CH3COO]-

574.33990

172.0

[M+Na-2H]-

536.30072

181.2

[M]+

515.32550

170.1

[M]-

515.32660

170.1

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

Nsc651609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe