PubChemLite - N-methyl-n-{2-[(2-naphthylsulfonyl)amino]-5-[(2-naphthylsulfonyl)oxy]benzoyl}-l-aspartic acid (C32H26N2O10S2)

Structural Information

Molecular Formula

SMILES

CN([C@@H](CC(=O)O)C(=O)O)C(=O)C1=C(C=CC(=C1)OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1

InChIKey

JOAALZBSMWLOPQ-LJAQVGFWSA-N

Compound name

(2S)-2-[methyl-[2-(naphthalen-2-ylsulfonylamino)-5-naphthalen-2-ylsulfonyloxybenzoyl]amino]butanedioic 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]+	663.11018	240.7
[M+Na]+	685.09212	240.3
[M-H]-	661.09562	247.3
[M+NH4]+	680.13672	238.9
[M+K]+	701.06606	239.7
[M+H-H2O]+	645.10016	230.8
[M+HCOO]-	707.10110	245.3
[M+CH3COO]-	721.11675	267.4
[M+Na-2H]-	683.07757	249.3
[M]+	662.10235	247.9
[M]-	662.10345	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.11018

240.7

[M+Na]+

685.09212

240.3

[M-H]-

661.09562

247.3

[M+NH4]+

680.13672

238.9

[M+K]+

701.06606

239.7

[M+H-H2O]+

645.10016

230.8

[M+HCOO]-

707.10110

245.3

[M+CH3COO]-

721.11675

267.4

[M+Na-2H]-

683.07757

249.3

[M]+

662.10235

247.9

[M]-

662.10345

247.9

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

N-methyl-n-{2-[(2-naphthylsulfonyl)amino]-5-[(2-naphthylsulfonyl)oxy]benzoyl}-l-aspartic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe