PubChemLite - 510762-79-5 (C24H25N5O3)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCOC

InChI

InChI=1S/C24H25N5O3/c1-16(17-9-4-3-5-10-17)26-23(30)18-15-19-22(29(21(18)25)13-8-14-32-2)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15-16,25H,8,13-14H2,1-2H3,(H,26,30)

InChIKey

FREDNXPPECKTBP-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-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]+	432.20302	205.0
[M+Na]+	454.18496	212.9
[M-H]-	430.18846	209.7
[M+NH4]+	449.22956	211.6
[M+K]+	470.15890	206.2
[M+H-H2O]+	414.19300	192.7
[M+HCOO]-	476.19394	223.2
[M+CH3COO]-	490.20959	236.6
[M+Na-2H]-	452.17041	210.6
[M]+	431.19519	208.9
[M]-	431.19629	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20302

205.0

[M+Na]+

454.18496

212.9

[M-H]-

430.18846

209.7

[M+NH4]+

449.22956

211.6

[M+K]+

470.15890

206.2

[M+H-H2O]+

414.19300

192.7

[M+HCOO]-

476.19394

223.2

[M+CH3COO]-

490.20959

236.6

[M+Na-2H]-

452.17041

210.6

[M]+

431.19519

208.9

[M]-

431.19629

208.9

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

510762-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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