PubChemLite - Schembl4700039 (C28H26N4O5)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC(=C(O5)C)C(=O)O)C

InChI

InChI=1S/C28H26N4O5/c1-4-32-25-22(27(33)31(3)23-6-5-12-29-26(23)32)14-18(16-30-25)11-13-36-20-9-7-19(8-10-20)24-15-21(28(34)35)17(2)37-24/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,34,35)

InChIKey

KLAYEHYEXXONMZ-UHFFFAOYSA-N

Compound name

5-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]phenyl]-2-methylfuran-3-carboxylic acid

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]+	499.19758	226.4
[M+Na]+	521.17952	235.0
[M-H]-	497.18302	234.5
[M+NH4]+	516.22412	229.6
[M+K]+	537.15346	234.0
[M+H-H2O]+	481.18756	214.3
[M+HCOO]-	543.18850	237.9
[M+CH3COO]-	557.20415	233.1
[M+Na-2H]-	519.16497	224.0
[M]+	498.18975	229.8
[M]-	498.19085	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19758

226.4

[M+Na]+

521.17952

235.0

[M-H]-

497.18302

234.5

[M+NH4]+

516.22412

229.6

[M+K]+

537.15346

234.0

[M+H-H2O]+

481.18756

214.3

[M+HCOO]-

543.18850

237.9

[M+CH3COO]-

557.20415

233.1

[M+Na-2H]-

519.16497

224.0

[M]+

498.18975

229.8

[M]-

498.19085

229.8

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

Schembl4700039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe