PubChemLite - Phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide (C22H30N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCCOCCOCCNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)N

InChI

InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1

InChIKey

QNZDHHNWUXIYOH-FQEVSTJZSA-N

Compound name

N-[2-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide

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]+	479.19588	209.1
[M+Na]+	501.17782	208.5
[M-H]-	477.18132	212.6
[M+NH4]+	496.22242	214.1
[M+K]+	517.15176	205.4
[M+H-H2O]+	461.18586	198.5
[M+HCOO]-	523.18680	225.4
[M+CH3COO]-	537.20245	241.8
[M+Na-2H]-	499.16327	209.5
[M]+	478.18805	211.4
[M]-	478.18915	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19588

209.1

[M+Na]+

501.17782

208.5

[M-H]-

477.18132

212.6

[M+NH4]+

496.22242

214.1

[M+K]+

517.15176

205.4

[M+H-H2O]+

461.18586

198.5

[M+HCOO]-

523.18680

225.4

[M+CH3COO]-

537.20245

241.8

[M+Na-2H]-

499.16327

209.5

[M]+

478.18805

211.4

[M]-

478.18915

211.4

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

Phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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