PubChemLite - Ym 60828 (C27H31N5O5S)

Structural Information

Molecular Formula

SMILES

CC(=N)N1CCC(CC1)OC2=CC=C(C=C2)N(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)S(=O)(=O)CC(=O)O

InChI

InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)

InChIKey

NPBKHEMDWREFJJ-UHFFFAOYSA-N

Compound name

2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[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]+	538.21188	219.1
[M+Na]+	560.19382	218.3
[M-H]-	536.19732	225.2
[M+NH4]+	555.23842	221.1
[M+K]+	576.16776	214.9
[M+H-H2O]+	520.20186	208.8
[M+HCOO]-	582.20280	228.8
[M+CH3COO]-	596.21845	257.8
[M+Na-2H]-	558.17927	220.2
[M]+	537.20405	216.0
[M]-	537.20515	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.21188

219.1

[M+Na]+

560.19382

218.3

[M-H]-

536.19732

225.2

[M+NH4]+

555.23842

221.1

[M+K]+

576.16776

214.9

[M+H-H2O]+

520.20186

208.8

[M+HCOO]-

582.20280

228.8

[M+CH3COO]-

596.21845

257.8

[M+Na-2H]-

558.17927

220.2

[M]+

537.20405

216.0

[M]-

537.20515

216.0

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

Ym 60828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe