PubChemLite - 608492-41-7 (C29H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NC(C)C5=CC=CC=C5

InChI

InChI=1S/C29H27N5O2/c1-19-10-9-16-34-26(19)32-27-24(29(34)36)18-23(28(35)31-20(2)22-13-7-4-8-14-22)25(30)33(27)17-15-21-11-5-3-6-12-21/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,31,35)

InChIKey

MBQUYDUYHTXEFE-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(2-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]+	478.22374	219.7
[M+Na]+	500.20568	227.4
[M-H]-	476.20918	227.2
[M+NH4]+	495.25028	223.9
[M+K]+	516.17962	218.6
[M+H-H2O]+	460.21372	205.8
[M+HCOO]-	522.21466	236.8
[M+CH3COO]-	536.23031	226.4
[M+Na-2H]-	498.19113	224.2
[M]+	477.21591	221.3
[M]-	477.21701	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22374

219.7

[M+Na]+

500.20568

227.4

[M-H]-

476.20918

227.2

[M+NH4]+

495.25028

223.9

[M+K]+

516.17962

218.6

[M+H-H2O]+

460.21372

205.8

[M+HCOO]-

522.21466

236.8

[M+CH3COO]-

536.23031

226.4

[M+Na-2H]-

498.19113

224.2

[M]+

477.21591

221.3

[M]-

477.21701

221.3

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

608492-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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