PubChemLite - 2-imino-8-methyl-1-(3-morpholin-4-yl-propyl)-10-oxo-1,10-dihydro-2h-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide (C25H32N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4CCOCC4)C(=O)NC5CCCC5

InChI

InChI=1S/C25H32N6O3/c1-17-6-4-10-31-22(17)28-23-20(25(31)33)16-19(24(32)27-18-7-2-3-8-18)21(26)30(23)11-5-9-29-12-14-34-15-13-29/h4,6,10,16,18,26H,2-3,5,7-9,11-15H2,1H3,(H,27,32)

InChIKey

LFKDXQLAOHUJRH-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-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]+	465.26088	213.5
[M+Na]+	487.24282	218.5
[M-H]-	463.24632	219.6
[M+NH4]+	482.28742	217.4
[M+K]+	503.21676	212.1
[M+H-H2O]+	447.25086	200.5
[M+HCOO]-	509.25180	225.1
[M+CH3COO]-	523.26745	219.2
[M+Na-2H]-	485.22827	213.3
[M]+	464.25305	211.2
[M]-	464.25415	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.26088

213.5

[M+Na]+

487.24282

218.5

[M-H]-

463.24632

219.6

[M+NH4]+

482.28742

217.4

[M+K]+

503.21676

212.1

[M+H-H2O]+

447.25086

200.5

[M+HCOO]-

509.25180

225.1

[M+CH3COO]-

523.26745

219.2

[M+Na-2H]-

485.22827

213.3

[M]+

464.25305

211.2

[M]-

464.25415

211.2

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-1-(3-morpholin-4-yl-propyl)-10-oxo-1,10-dihydro-2h-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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