PubChemLite - 72121-77-8 (C26H21ClN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1C2=C3C(=CC4C(=C(C=C(C4=O)NC5=C(C=C(C=C5)Cl)S(=O)(=O)O)C)C3=CC1=O)CC=C2

InChI

InChI=1S/C26H21ClN2O7S/c1-3-36-26(32)29-20-6-4-5-14-10-17-23(16(24(14)20)12-22(29)30)13(2)9-19(25(17)31)28-18-8-7-15(27)11-21(18)37(33,34)35/h4,6-12,17,28H,3,5H2,1-2H3,(H,33,34,35)

InChIKey

LFHAFNXVHNQXMY-UHFFFAOYSA-N

Compound name

5-chloro-2-[(14-ethoxycarbonyl-3-methyl-6,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,8,11,13(17)-hexaen-5-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]+	541.08308	221.8
[M+Na]+	563.06502	230.3
[M-H]-	539.06852	227.7
[M+NH4]+	558.10962	229.1
[M+K]+	579.03896	225.7
[M+H-H2O]+	523.07306	213.5
[M+HCOO]-	585.07400	225.9
[M+CH3COO]-	599.08965	249.0
[M+Na-2H]-	561.05047	225.7
[M]+	540.07525	231.7
[M]-	540.07635	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.08308

221.8

[M+Na]+

563.06502

230.3

[M-H]-

539.06852

227.7

[M+NH4]+

558.10962

229.1

[M+K]+

579.03896

225.7

[M+H-H2O]+

523.07306

213.5

[M+HCOO]-

585.07400

225.9

[M+CH3COO]-

599.08965

249.0

[M+Na-2H]-

561.05047

225.7

[M]+

540.07525

231.7

[M]-

540.07635

231.7

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

72121-77-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe