PubChemLite - Nsc674230 (C32H29N4O6PS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OP(=O)(C(C2=CC=C(C=C2)C(=N)N)NC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3)OC5=CC=CC=C5

InChI

InChI=1S/C32H29N4O6PS/c33-31(34)24-15-17-25(18-16-24)32(43(38,41-27-11-3-1-4-12-27)42-28-13-5-2-6-14-28)36-30(37)22-35-44(39,40)29-20-19-23-9-7-8-10-26(23)21-29/h1-21,32,35H,22H2,(H3,33,34)(H,36,37)

InChIKey

GWNQWBXHDWSYEI-UHFFFAOYSA-N

Compound name

N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]-2-(naphthalen-2-ylsulfonylamino)acetamide

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]+	629.16182	231.5
[M+Na]+	651.14376	229.5
[M-H]-	627.14726	240.3
[M+NH4]+	646.18836	230.3
[M+K]+	667.11770	226.9
[M+H-H2O]+	611.15180	217.0
[M+HCOO]-	673.15274	250.4
[M+CH3COO]-	687.16839	269.2
[M+Na-2H]-	649.12921	236.2
[M]+	628.15399	230.6
[M]-	628.15509	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.16182

231.5

[M+Na]+

651.14376

229.5

[M-H]-

627.14726

240.3

[M+NH4]+

646.18836

230.3

[M+K]+

667.11770

226.9

[M+H-H2O]+

611.15180

217.0

[M+HCOO]-

673.15274

250.4

[M+CH3COO]-

687.16839

269.2

[M+Na-2H]-

649.12921

236.2

[M]+

628.15399

230.6

[M]-

628.15509

230.6

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

Nsc674230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe