PubChemLite - Smr000034667 (C23H23N5O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCC4=CC=CC=C4

InChI

InChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3,(H,25,29)

InChIKey

UHMGUMDYSUGSAD-UHFFFAOYSA-N

Compound name

N-ethyl-6-imino-11-methyl-2-oxo-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]+	402.19246	199.8
[M+Na]+	424.17440	209.8
[M-H]-	400.17790	205.0
[M+NH4]+	419.21900	208.2
[M+K]+	440.14834	201.8
[M+H-H2O]+	384.18244	187.9
[M+HCOO]-	446.18338	219.2
[M+CH3COO]-	460.19903	208.6
[M+Na-2H]-	422.15985	205.9
[M]+	401.18463	203.0
[M]-	401.18573	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.19246

199.8

[M+Na]+

424.17440

209.8

[M-H]-

400.17790

205.0

[M+NH4]+

419.21900

208.2

[M+K]+

440.14834

201.8

[M+H-H2O]+

384.18244

187.9

[M+HCOO]-

446.18338

219.2

[M+CH3COO]-

460.19903

208.6

[M+Na-2H]-

422.15985

205.9

[M]+

401.18463

203.0

[M]-

401.18573

203.0

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

Smr000034667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe