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	227.0
[M+Na]+	592.18362	227.7
[M-H]-	568.18712	231.7
[M+NH4]+	587.22822	230.9
[M+K]+	608.15756	226.1
[M+H-H2O]+	552.19166	218.6
[M+HCOO]-	614.19260	238.2
[M+CH3COO]-	628.20825	263.2
[M+Na-2H]-	590.16907	227.6
[M]+	569.19385	231.0
[M]-	569.19495	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.20168

227.0

[M+Na]+

592.18362

227.7

[M-H]-

568.18712

231.7

[M+NH4]+

587.22822

230.9

[M+K]+

608.15756

226.1

[M+H-H2O]+

552.19166

218.6

[M+HCOO]-

614.19260

238.2

[M+CH3COO]-

628.20825

263.2

[M+Na-2H]-

590.16907

227.6

[M]+

569.19385

231.0

[M]-

569.19495

231.0

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

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