PubChemLite - 510760-85-7 (C26H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NC(C)C5=CC=CC=C5

InChI

InChI=1S/C26H23N5O3/c1-16-8-6-12-30-23(16)29-24-21(26(30)33)14-20(22(27)31(24)15-19-11-7-13-34-19)25(32)28-17(2)18-9-4-3-5-10-18/h3-14,17,27H,15H2,1-2H3,(H,28,32)

InChIKey

GMMQDOJXAADEJG-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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]+	454.18736	211.3
[M+Na]+	476.16930	220.4
[M-H]-	452.17280	220.9
[M+NH4]+	471.21390	217.4
[M+K]+	492.14324	214.2
[M+H-H2O]+	436.17734	199.3
[M+HCOO]-	498.17828	229.9
[M+CH3COO]-	512.19393	219.8
[M+Na-2H]-	474.15475	214.4
[M]+	453.17953	215.2
[M]-	453.18063	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18736

211.3

[M+Na]+

476.16930

220.4

[M-H]-

452.17280

220.9

[M+NH4]+

471.21390

217.4

[M+K]+

492.14324

214.2

[M+H-H2O]+

436.17734

199.3

[M+HCOO]-

498.17828

229.9

[M+CH3COO]-

512.19393

219.8

[M+Na-2H]-

474.15475

214.4

[M]+

453.17953

215.2

[M]-

453.18063

215.2

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

510760-85-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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