PubChemLite - 66937-37-9 (C28H33N5O7S)

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=C4CC3C(=O)O)OC

InChI

InChI=1S/C28H33N5O7S/c1-39-24-14-18-9-10-21(12-20(18)15-25(24)40-2)41(37,38)32-22(8-5-11-31-28(29)30)26(34)33-16-19-7-4-3-6-17(19)13-23(33)27(35)36/h3-4,6-7,9-10,12,14-15,22-23,32H,5,8,11,13,16H2,1-2H3,(H,35,36)(H4,29,30,31)

InChIKey

JYEJXIYOMQNFQF-UHFFFAOYSA-N

Compound name

2-[5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-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]+	584.21738	228.1
[M+Na]+	606.19932	227.5
[M-H]-	582.20282	231.5
[M+NH4]+	601.24392	229.3
[M+K]+	622.17326	225.8
[M+H-H2O]+	566.20736	218.2
[M+HCOO]-	628.20830	236.7
[M+CH3COO]-	642.22395	267.0
[M+Na-2H]-	604.18477	230.0
[M]+	583.20955	230.1
[M]-	583.21065	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.21738

228.1

[M+Na]+

606.19932

227.5

[M-H]-

582.20282

231.5

[M+NH4]+

601.24392

229.3

[M+K]+

622.17326

225.8

[M+H-H2O]+

566.20736

218.2

[M+HCOO]-

628.20830

236.7

[M+CH3COO]-

642.22395

267.0

[M+Na-2H]-

604.18477

230.0

[M]+

583.20955

230.1

[M]-

583.21065

230.1

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

66937-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe