617697-67-3 (C25H27N5O2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)C(=O)NC(C)C3=CC=CC=C3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C25H27N5O2/c1-4-5-13-29-21(26)19(24(31)27-17(3)18-11-7-6-8-12-18)15-20-23(29)28-22-16(2)10-9-14-30(22)25(20)32/h6-12,14-15,17,26H,4-5,13H2,1-3H3,(H,27,31)

InChIKey

IOJPLNQZCAMANZ-UHFFFAOYSA-N

Compound name

7-butyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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]+	430.223736	208.2
[M+Na]+	452.205678	216.9
[M-H]-	428.209184	213.2
[M+NH4]+	447.250283	215.3
[M+K]+	468.179618	209.2
[M+H-H2O]+	412.213720	196.1
[M+HCOO]-	474.214661	225.9
[M+CH3COO]-	488.230311	216.1
[M+Na-2H]-	450.191126	212.3
[M]+	429.21591142	211.5
[M]-	429.21700858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.223736

208.2

[M+Na]+

452.205678

216.9

[M-H]-

428.209184

213.2

[M+NH4]+

447.250283

215.3

[M+K]+

468.179618

209.2

[M+H-H2O]+

412.213720

196.1

[M+HCOO]-

474.214661

225.9

[M+CH3COO]-

488.230311

216.1

[M+Na-2H]-

450.191126

212.3

[M]+

429.21591142

211.5

[M]-

429.21700858

211.5

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

617697-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe