PubChemLite - 607387-02-0 (C26H25N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4C=CN=C4)C(=O)NCC5=CC=CC=C5

InChI

InChI=1S/C26H25N7O2/c1-18-7-5-12-33-23(18)30-24-21(26(33)35)15-20(25(34)29-16-19-8-3-2-4-9-19)22(27)32(24)13-6-11-31-14-10-28-17-31/h2-5,7-10,12,14-15,17,27H,6,11,13,16H2,1H3,(H,29,34)

InChIKey

DJTUUIWYWQYGIY-UHFFFAOYSA-N

Compound name

N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-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]+	468.21425	215.0
[M+Na]+	490.19619	224.3
[M-H]-	466.19969	221.2
[M+NH4]+	485.24079	219.2
[M+K]+	506.17013	214.8
[M+H-H2O]+	450.20423	201.5
[M+HCOO]-	512.20517	232.6
[M+CH3COO]-	526.22082	222.1
[M+Na-2H]-	488.18164	219.2
[M]+	467.20642	218.3
[M]-	467.20752	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21425

215.0

[M+Na]+

490.19619

224.3

[M-H]-

466.19969

221.2

[M+NH4]+

485.24079

219.2

[M+K]+

506.17013

214.8

[M+H-H2O]+

450.20423

201.5

[M+HCOO]-

512.20517

232.6

[M+CH3COO]-

526.22082

222.1

[M+Na-2H]-

488.18164

219.2

[M]+

467.20642

218.3

[M]-

467.20752

218.3

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

607387-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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