PubChemLite - Mls001221279 (C26H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCCC5=CC=CC=C5

InChI

InChI=1S/C26H23N5O3/c1-17-7-5-13-30-23(17)29-24-21(26(30)33)15-20(22(27)31(24)16-19-10-6-14-34-19)25(32)28-12-11-18-8-3-2-4-9-18/h2-10,13-15,27H,11-12,16H2,1H3,(H,28,32)

InChIKey

GPJDGMZWJIARFI-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-N-(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]+	454.18736	210.7
[M+Na]+	476.16930	227.5
[M+NH4]+	471.21390	216.4
[M+K]+	492.14324	220.7
[M-H]-	452.17280	218.3
[M+Na-2H]-	474.15475	218.7
[M]+	453.17953	215.3
[M]-	453.18063	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18736

210.7

[M+Na]+

476.16930

227.5

[M+NH4]+

471.21390

216.4

[M+K]+

492.14324

220.7

[M-H]-

452.17280

218.3

[M+Na-2H]-

474.15475

218.7

[M]+

453.17953

215.3

[M]-

453.18063

215.3

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

Mls001221279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe