PubChemLite - [2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-n-benzylcarboxamide (C25H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)NCC5=CC=CC=C5

InChI

InChI=1S/C25H25N5O3/c1-16-7-5-11-29-22(16)28-23-20(25(29)32)13-19(21(26)30(23)15-18-10-6-12-33-18)24(31)27-14-17-8-3-2-4-9-17/h2-5,7-9,11,13,18,26H,6,10,12,14-15H2,1H3,(H,27,31)

InChIKey

ORVLOEWRVGCRBX-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-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]+	444.20302	207.6
[M+Na]+	466.18496	215.7
[M-H]-	442.18846	216.4
[M+NH4]+	461.22956	214.1
[M+K]+	482.15890	209.2
[M+H-H2O]+	426.19300	195.5
[M+HCOO]-	488.19394	224.9
[M+CH3COO]-	502.20959	215.7
[M+Na-2H]-	464.17041	210.3
[M]+	443.19519	209.0
[M]-	443.19629	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20302

207.6

[M+Na]+

466.18496

215.7

[M-H]-

442.18846

216.4

[M+NH4]+

461.22956

214.1

[M+K]+

482.15890

209.2

[M+H-H2O]+

426.19300

195.5

[M+HCOO]-

488.19394

224.9

[M+CH3COO]-

502.20959

215.7

[M+Na-2H]-

464.17041

210.3

[M]+

443.19519

209.0

[M]-

443.19629

209.0

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

[2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-n-benzylcarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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