PubChemLite - Einecs 263-957-5 (C26H19ClN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)NC5=C(C=C(C=C5)Cl)S(=O)(=O)O

InChI

InChI=1S/C26H19ClN2O7S/c1-3-36-26(32)23-20-14-6-4-5-7-15(14)24(30)21-17(10-11-18(22(20)21)29(2)25(23)31)28-16-9-8-13(27)12-19(16)37(33,34)35/h4-12,28H,3H2,1-2H3,(H,33,34,35)

InChIKey

XAVDJYWQEBDPNQ-UHFFFAOYSA-N

Compound name

5-chloro-2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic 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]+	539.06738	221.8
[M+Na]+	561.04932	231.1
[M-H]-	537.05282	228.1
[M+NH4]+	556.09392	229.1
[M+K]+	577.02326	226.3
[M+H-H2O]+	521.05736	213.2
[M+HCOO]-	583.05830	227.2
[M+CH3COO]-	597.07395	249.2
[M+Na-2H]-	559.03477	226.4
[M]+	538.05955	233.0
[M]-	538.06065	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.06738

221.8

[M+Na]+

561.04932

231.1

[M-H]-

537.05282

228.1

[M+NH4]+

556.09392

229.1

[M+K]+

577.02326

226.3

[M+H-H2O]+

521.05736

213.2

[M+HCOO]-

583.05830

227.2

[M+CH3COO]-

597.07395

249.2

[M+Na-2H]-

559.03477

226.4

[M]+

538.05955

233.0

[M]-

538.06065

233.0

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

Einecs 263-957-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe