PubChemLite - 510761-76-9 (C25H28N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4CCOCC4)C(=O)NCC5=CC=CO5

InChI

InChI=1S/C25H28N6O4/c1-17-5-2-8-31-22(17)28-23-20(25(31)33)15-19(24(32)27-16-18-6-3-12-35-18)21(26)30(23)9-4-7-29-10-13-34-14-11-29/h2-3,5-6,8,12,15,26H,4,7,9-11,13-14,16H2,1H3,(H,27,32)

InChIKey

INKQYFIGFRKDIU-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-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]+	477.22448	217.2
[M+Na]+	499.20642	224.2
[M-H]-	475.20992	224.8
[M+NH4]+	494.25102	219.3
[M+K]+	515.18036	219.1
[M+H-H2O]+	459.21446	204.2
[M+HCOO]-	521.21540	230.7
[M+CH3COO]-	535.23105	223.7
[M+Na-2H]-	497.19187	218.9
[M]+	476.21665	219.5
[M]-	476.21775	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22448

217.2

[M+Na]+

499.20642

224.2

[M-H]-

475.20992

224.8

[M+NH4]+

494.25102

219.3

[M+K]+

515.18036

219.1

[M+H-H2O]+

459.21446

204.2

[M+HCOO]-

521.21540

230.7

[M+CH3COO]-

535.23105

223.7

[M+Na-2H]-

497.19187

218.9

[M]+

476.21665

219.5

[M]-

476.21775

219.5

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

510761-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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