PubChemLite - Smr000034666 (C23H22N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22N4O3/c1-3-30-23(29)17-14-18-21(25-20-15(2)8-7-12-27(20)22(18)28)26(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3

InChIKey

AHEBUSYVQNGHQU-UHFFFAOYSA-N

Compound name

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-carboxylate

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]+	403.17648	197.6
[M+Na]+	425.15842	215.0
[M+NH4]+	420.20302	203.5
[M+K]+	441.13236	206.1
[M-H]-	401.16192	201.7
[M+Na-2H]-	423.14387	205.2
[M]+	402.16865	201.3
[M]-	402.16975	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17648

197.6

[M+Na]+

425.15842

215.0

[M+NH4]+

420.20302

203.5

[M+K]+

441.13236

206.1

[M-H]-

401.16192

201.7

[M+Na-2H]-

423.14387

205.2

[M]+

402.16865

201.3

[M]-

402.16975

201.3

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

Smr000034666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe