PubChemLite - Unii-9rhs9977ns (C26H31FN6O6S)

Structural Information

Molecular Formula

SMILES

CC(=N)N1CCC(CC1)OC2=C(C=C(C=C2)N(C/C(=C/C3=CC(=CC=C3)C(=N)N)/F)S(=O)(=O)CC(=O)O)C(=O)N

InChI

InChI=1S/C26H31FN6O6S/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35)/b19-12-,28-16?

InChIKey

MTJXMCACYDBYBN-HVOBRCNWSA-N

Compound name

2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]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]+	575.20828	226.6
[M+Na]+	597.19022	223.9
[M-H]-	573.19372	230.2
[M+NH4]+	592.23482	225.4
[M+K]+	613.16416	221.5
[M+H-H2O]+	557.19826	215.5
[M+HCOO]-	619.19920	234.9
[M+CH3COO]-	633.21485	267.0
[M+Na-2H]-	595.17567	222.4
[M]+	574.20045	220.4
[M]-	574.20155	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.20828

226.6

[M+Na]+

597.19022

223.9

[M-H]-

573.19372

230.2

[M+NH4]+

592.23482

225.4

[M+K]+

613.16416

221.5

[M+H-H2O]+

557.19826

215.5

[M+HCOO]-

619.19920

234.9

[M+CH3COO]-

633.21485

267.0

[M+Na-2H]-

595.17567

222.4

[M]+

574.20045

220.4

[M]-

574.20155

220.4

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

Unii-9rhs9977ns

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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