PubChemLite - 510762-24-0 (C22H23N5O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C22H23N5O3/c1-3-4-9-26-18(23)16(21(28)24-13-15-8-6-11-30-15)12-17-20(26)25-19-14(2)7-5-10-27(19)22(17)29/h5-8,10-12,23H,3-4,9,13H2,1-2H3,(H,24,28)

InChIKey

WRLBYUCYWSBHTR-UHFFFAOYSA-N

Compound name

7-butyl-N-(furan-2-ylmethyl)-6-imino-11-methyl-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]+	406.18736	200.1
[M+Na]+	428.16930	210.4
[M-H]-	404.17280	206.7
[M+NH4]+	423.21390	209.0
[M+K]+	444.14324	204.5
[M+H-H2O]+	388.17734	189.3
[M+HCOO]-	450.17828	220.1
[M+CH3COO]-	464.19393	209.7
[M+Na-2H]-	426.15475	204.0
[M]+	405.17953	206.0
[M]-	405.18063	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18736

200.1

[M+Na]+

428.16930

210.4

[M-H]-

404.17280

206.7

[M+NH4]+

423.21390

209.0

[M+K]+

444.14324

204.5

[M+H-H2O]+

388.17734

189.3

[M+HCOO]-

450.17828

220.1

[M+CH3COO]-

464.19393

209.7

[M+Na-2H]-

426.15475

204.0

[M]+

405.17953

206.0

[M]-

405.18063

206.0

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

510762-24-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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