PubChemLite - Schembl6085672 (C26H25N5O6)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4COC(=O)N5CC(=O)O)C

InChI

InChI=1S/C26H25N5O6/c1-3-30-23-17(25(34)29(2)20-7-5-10-27-24(20)30)12-16(13-28-23)9-11-36-21-8-4-6-19-18(21)15-37-26(35)31(19)14-22(32)33/h4-8,10,12-13H,3,9,11,14-15H2,1-2H3,(H,32,33)

InChIKey

QXTBXWKDACWFJJ-UHFFFAOYSA-N

Compound name

2-[5-[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]-2-oxo-4H-3,1-benzoxazin-1-yl]acetic 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]+	504.18776	226.3
[M+Na]+	526.16970	234.1
[M-H]-	502.17320	229.8
[M+NH4]+	521.21430	226.8
[M+K]+	542.14364	233.5
[M+H-H2O]+	486.17774	212.4
[M+HCOO]-	548.17868	232.2
[M+CH3COO]-	562.19433	231.1
[M+Na-2H]-	524.15515	226.8
[M]+	503.17993	227.8
[M]-	503.18103	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.18776

226.3

[M+Na]+

526.16970

234.1

[M-H]-

502.17320

229.8

[M+NH4]+

521.21430

226.8

[M+K]+

542.14364

233.5

[M+H-H2O]+

486.17774

212.4

[M+HCOO]-

548.17868

232.2

[M+CH3COO]-

562.19433

231.1

[M+Na-2H]-

524.15515

226.8

[M]+

503.17993

227.8

[M]-

503.18103

227.8

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

Schembl6085672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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