PubChemLite - Diisodityrosine (C36H38N4O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC(C(=O)O)N)OC4=CC=C(C=C4)CC(C(=O)O)N)O)CC(C(=O)O)N

InChI

InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

InChIKey

AEABCQUPKOOFQW-UHFFFAOYSA-N

Compound name

2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]propanoic 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]+	719.25588	258.2
[M+Na]+	741.23782	263.3
[M-H]-	717.24132	262.2
[M+NH4]+	736.28242	262.5
[M+K]+	757.21176	256.5
[M+H-H2O]+	701.24586	237.7
[M+HCOO]-	763.24680	263.4
[M+CH3COO]-	777.26245	266.6
[M+Na-2H]-	739.22327	290.5
[M]+	718.24805	294.3
[M]-	718.24915	294.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.25588

258.2

[M+Na]+

741.23782

263.3

[M-H]-

717.24132

262.2

[M+NH4]+

736.28242

262.5

[M+K]+

757.21176

256.5

[M+H-H2O]+

701.24586

237.7

[M+HCOO]-

763.24680

263.4

[M+CH3COO]-

777.26245

266.6

[M+Na-2H]-

739.22327

290.5

[M]+

718.24805

294.3

[M]-

718.24915

294.3

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

Diisodityrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe