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	199.6
[M+Na]+	425.15842	210.2
[M-H]-	401.16192	204.9
[M+NH4]+	420.20302	208.2
[M+K]+	441.13236	202.8
[M+H-H2O]+	385.16646	187.6
[M+HCOO]-	447.16740	218.1
[M+CH3COO]-	461.18305	208.8
[M+Na-2H]-	423.14387	205.0
[M]+	402.16865	204.7
[M]-	402.16975	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17648

199.6

[M+Na]+

425.15842

210.2

[M-H]-

401.16192

204.9

[M+NH4]+

420.20302

208.2

[M+K]+

441.13236

202.8

[M+H-H2O]+

385.16646

187.6

[M+HCOO]-

447.16740

218.1

[M+CH3COO]-

461.18305

208.8

[M+Na-2H]-

423.14387

205.0

[M]+

402.16865

204.7

[M]-

402.16975

204.7

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