PubChemLite - 510760-91-5 (C23H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NC5CCCC5)C=C1

InChI

InChI=1S/C23H23N5O3/c1-14-8-9-19-26-21-18(23(30)27(19)12-14)11-17(22(29)25-15-5-2-3-6-15)20(24)28(21)13-16-7-4-10-31-16/h4,7-12,15,24H,2-3,5-6,13H2,1H3,(H,25,29)

InChIKey

GSROWTBVGQJKJO-UHFFFAOYSA-N

Compound name

N-cyclopentyl-7-(furan-2-ylmethyl)-6-imino-13-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]+	418.18736	198.2
[M+Na]+	440.16930	207.0
[M-H]-	416.17280	208.0
[M+NH4]+	435.21390	207.9
[M+K]+	456.14324	201.3
[M+H-H2O]+	400.17734	188.1
[M+HCOO]-	462.17828	217.3
[M+CH3COO]-	476.19393	207.7
[M+Na-2H]-	438.15475	199.0
[M]+	417.17953	200.2
[M]-	417.18063	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18736

198.2

[M+Na]+

440.16930

207.0

[M-H]-

416.17280

208.0

[M+NH4]+

435.21390

207.9

[M+K]+

456.14324

201.3

[M+H-H2O]+

400.17734

188.1

[M+HCOO]-

462.17828

217.3

[M+CH3COO]-

476.19393

207.7

[M+Na-2H]-

438.15475

199.0

[M]+

417.17953

200.2

[M]-

417.18063

200.2

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

510760-91-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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