PubChemLite - Schembl4705706 (C27H25N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25N5O5/c1-4-32-24-19(26(33)31(3)21-6-5-10-28-25(21)32)13-17(15-29-24)9-11-36-22-8-7-18(12-16(22)2)20-14-23(27(34)35)37-30-20/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,34,35)

InChIKey

WVITWHHNKGAMLB-UHFFFAOYSA-N

Compound name

3-[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]-3-methylphenyl]-1,2-oxazole-5-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]+	500.19286	226.6
[M+Na]+	522.17480	235.7
[M-H]-	498.17830	233.6
[M+NH4]+	517.21940	228.4
[M+K]+	538.14874	234.3
[M+H-H2O]+	482.18284	213.4
[M+HCOO]-	544.18378	237.0
[M+CH3COO]-	558.19943	232.8
[M+Na-2H]-	520.16025	224.4
[M]+	499.18503	230.0
[M]-	499.18613	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19286

226.6

[M+Na]+

522.17480

235.7

[M-H]-

498.17830

233.6

[M+NH4]+

517.21940

228.4

[M+K]+

538.14874

234.3

[M+H-H2O]+

482.18284

213.4

[M+HCOO]-

544.18378

237.0

[M+CH3COO]-

558.19943

232.8

[M+Na-2H]-

520.16025

224.4

[M]+

499.18503

230.0

[M]-

499.18613

230.0

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

Schembl4705706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe