PubChemLite - 2-((n2-6,7-dimethoxy-2-naphthalenesulfonyl)-l-arginyl)isoindoline-1-carboxylic acid (C27H31N5O7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C=C(C=CC2=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CC4=CC=CC=C4C3C(=O)O)OC

InChI

InChI=1S/C27H31N5O7S/c1-38-22-13-16-9-10-19(12-18(16)14-23(22)39-2)40(36,37)31-21(8-5-11-30-27(28)29)25(33)32-15-17-6-3-4-7-20(17)24(32)26(34)35/h3-4,6-7,9-10,12-14,21,24,31H,5,8,11,15H2,1-2H3,(H,34,35)(H4,28,29,30)

InChIKey

BKACYIXWKWBJTF-UHFFFAOYSA-N

Compound name

2-[5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-1,3-dihydroisoindole-1-carboxylic 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]+	570.20168	225.8
[M+Na]+	592.18362	229.7
[M+NH4]+	587.22822	227.1
[M+K]+	608.15756	228.5
[M-H]-	568.18712	226.6
[M+Na-2H]-	590.16907	226.9
[M]+	569.19385	226.1
[M]-	569.19495	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.20168

225.8

[M+Na]+

592.18362

229.7

[M+NH4]+

587.22822

227.1

[M+K]+

608.15756

228.5

[M-H]-

568.18712

226.6

[M+Na-2H]-

590.16907

226.9

[M]+

569.19385

226.1

[M]-

569.19495

226.1

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

2-((n2-6,7-dimethoxy-2-naphthalenesulfonyl)-l-arginyl)isoindoline-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe