PubChemLite - 17741-63-8 (C40H34N6O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=C3C(=C4C(=NC5=CC(=C(C=C5O4)NC(=O)C6=CC=CC=C6)OCC)C(=C3O2)NC(=O)C)NC(=O)C)NC(=O)C7=CC=CC=C7

InChI

InChI=1S/C40H34N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)

InChIKey

RVIBUAHWQKVQEF-UHFFFAOYSA-N

Compound name

N-(6,13-diacetamido-3-benzamido-2,9-diethoxy-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl)benzamide

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]+	727.25112	257.2
[M+Na]+	749.23306	263.4
[M-H]-	725.23656	256.0
[M+NH4]+	744.27766	260.9
[M+K]+	765.20700	255.0
[M+H-H2O]+	709.24110	242.9
[M+HCOO]-	771.24204	262.1
[M+CH3COO]-	785.25769	265.3
[M+Na-2H]-	747.21851	280.7
[M]+	726.24329	294.9
[M]-	726.24439	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.25112

257.2

[M+Na]+

749.23306

263.4

[M-H]-

725.23656

256.0

[M+NH4]+

744.27766

260.9

[M+K]+

765.20700

255.0

[M+H-H2O]+

709.24110

242.9

[M+HCOO]-

771.24204

262.1

[M+CH3COO]-

785.25769

265.3

[M+Na-2H]-

747.21851

280.7

[M]+

726.24329

294.9

[M]-

726.24439

294.9

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

17741-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe