PubChemLite - L-tyrosine, 3-hydroxy-n-(3-hydroxy-l-tyrosyl)- (C18H20N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C[C@@H](C(=O)N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)N)O)O

InChI

InChI=1S/C18H20N2O7/c19-11(5-9-1-3-13(21)15(23)7-9)17(25)20-12(18(26)27)6-10-2-4-14(22)16(24)8-10/h1-4,7-8,11-12,21-24H,5-6,19H2,(H,20,25)(H,26,27)/t11-,12-/m0/s1

InChIKey

ZDAAOODSUGKTKK-RYUDHWBXSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)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]+	377.13432	185.1
[M+Na]+	399.11626	187.7
[M-H]-	375.11976	184.8
[M+NH4]+	394.16086	192.0
[M+K]+	415.09020	185.4
[M+H-H2O]+	359.12430	177.1
[M+HCOO]-	421.12524	199.5
[M+CH3COO]-	435.14089	215.4
[M+Na-2H]-	397.10171	181.3
[M]+	376.12649	181.6
[M]-	376.12759	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.13432

185.1

[M+Na]+

399.11626

187.7

[M-H]-

375.11976

184.8

[M+NH4]+

394.16086

192.0

[M+K]+

415.09020

185.4

[M+H-H2O]+

359.12430

177.1

[M+HCOO]-

421.12524

199.5

[M+CH3COO]-

435.14089

215.4

[M+Na-2H]-

397.10171

181.3

[M]+

376.12649

181.6

[M]-

376.12759

181.6

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

L-tyrosine, 3-hydroxy-n-(3-hydroxy-l-tyrosyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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