PubChemLite - 2-imino-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-2h-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)NC5CCCC5

InChI

InChI=1S/C23H27N5O3/c1-14-6-4-10-27-20(14)26-21-18(23(27)30)12-17(22(29)25-15-7-2-3-8-15)19(24)28(21)13-16-9-5-11-31-16/h4,6,10,12,15-16,24H,2-3,5,7-9,11,13H2,1H3,(H,25,29)

InChIKey

GEUSROTXRJRQRV-UHFFFAOYSA-N

Compound name

N-cyclopentyl-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]+	422.21868	199.4
[M+Na]+	444.20062	206.3
[M-H]-	420.20412	208.3
[M+NH4]+	439.24522	208.8
[M+K]+	460.17456	200.8
[M+H-H2O]+	404.20866	189.3
[M+HCOO]-	466.20960	215.7
[M+CH3COO]-	480.22525	207.9
[M+Na-2H]-	442.18607	198.4
[M]+	421.21085	198.7
[M]-	421.21195	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21868

199.4

[M+Na]+

444.20062

206.3

[M-H]-

420.20412

208.3

[M+NH4]+

439.24522

208.8

[M+K]+

460.17456

200.8

[M+H-H2O]+

404.20866

189.3

[M+HCOO]-

466.20960

215.7

[M+CH3COO]-

480.22525

207.9

[M+Na-2H]-

442.18607

198.4

[M]+

421.21085

198.7

[M]-

421.21195

198.7

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

2-imino-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-2h-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe