PubChemLite - 510760-87-9 (C26H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCCC5=CC=CC=C5)C=C1

InChI

InChI=1S/C26H23N5O3/c1-17-9-10-22-29-24-21(26(33)30(22)15-17)14-20(23(27)31(24)16-19-8-5-13-34-19)25(32)28-12-11-18-6-3-2-4-7-18/h2-10,13-15,27H,11-12,16H2,1H3,(H,28,32)

InChIKey

DPYPGDJVIYPXOP-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-13-methyl-2-oxo-N-(2-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	220.9
[M-H]-	452.17280	220.8
[M+NH4]+	471.21390	217.5
[M+K]+	492.14324	213.9
[M+H-H2O]+	436.17734	199.0
[M+HCOO]-	498.17828	230.9
[M+CH3COO]-	512.19393	219.9
[M+Na-2H]-	474.15475	215.4
[M]+	453.17953	215.7
[M]-	453.18063	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18736

211.3

[M+Na]+

476.16930

220.9

[M-H]-

452.17280

220.8

[M+NH4]+

471.21390

217.5

[M+K]+

492.14324

213.9

[M+H-H2O]+

436.17734

199.0

[M+HCOO]-

498.17828

230.9

[M+CH3COO]-

512.19393

219.9

[M+Na-2H]-

474.15475

215.4

[M]+

453.17953

215.7

[M]-

453.18063

215.7

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

510760-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe