PubChemLite - Einecs 263-958-0 (C27H22N2O7S)

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)C)S(=O)(=O)O

InChI

InChI=1S/C27H22N2O7S/c1-4-36-27(32)24-21-15-7-5-6-8-16(15)25(30)22-18(11-12-19(23(21)22)29(3)26(24)31)28-17-10-9-14(2)13-20(17)37(33,34)35/h5-13,28H,4H2,1-3H3,(H,33,34,35)

InChIKey

KVUZRESNPVPLJZ-UHFFFAOYSA-N

Compound name

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]-5-methylbenzenesulfonic 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]+	519.12203	221.7
[M+Na]+	541.10397	229.8
[M-H]-	517.10747	227.6
[M+NH4]+	536.14857	228.6
[M+K]+	557.07791	225.6
[M+H-H2O]+	501.11201	211.8
[M+HCOO]-	563.11295	230.8
[M+CH3COO]-	577.12860	248.8
[M+Na-2H]-	539.08942	225.9
[M]+	518.11420	230.5
[M]-	518.11530	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12203

221.7

[M+Na]+

541.10397

229.8

[M-H]-

517.10747

227.6

[M+NH4]+

536.14857

228.6

[M+K]+

557.07791

225.6

[M+H-H2O]+

501.11201

211.8

[M+HCOO]-

563.11295

230.8

[M+CH3COO]-

577.12860

248.8

[M+Na-2H]-

539.08942

225.9

[M]+

518.11420

230.5

[M]-

518.11530

230.5

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

Einecs 263-958-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe