PubChemLite - 2-hydroxy-5-({1-[(2-naphthyloxy)methyl]-3-oxoprop-1-enyl}amino)tyrosine (C23H22N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)OC/C(=C\C=O)/NC3=C(C=C(C(=C3)C[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

InChIKey

PZWMZAFFUAWVDN-CQXYXCHQSA-N

Compound name

(2S)-2-amino-3-[2,4-dihydroxy-5-[[(E)-1-naphthalen-2-yloxy-4-oxobut-2-en-2-yl]amino]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]+	423.15508	197.8
[M+Na]+	445.13702	201.0
[M-H]-	421.14052	200.3
[M+NH4]+	440.18162	205.0
[M+K]+	461.11096	196.8
[M+H-H2O]+	405.14506	188.8
[M+HCOO]-	467.14600	214.0
[M+CH3COO]-	481.16165	227.8
[M+Na-2H]-	443.12247	197.2
[M]+	422.14725	196.9
[M]-	422.14835	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.15508

197.8

[M+Na]+

445.13702

201.0

[M-H]-

421.14052

200.3

[M+NH4]+

440.18162

205.0

[M+K]+

461.11096

196.8

[M+H-H2O]+

405.14506

188.8

[M+HCOO]-

467.14600

214.0

[M+CH3COO]-

481.16165

227.8

[M+Na-2H]-

443.12247

197.2

[M]+

422.14725

196.9

[M]-

422.14835

196.9

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

2-hydroxy-5-({1-[(2-naphthyloxy)methyl]-3-oxoprop-1-enyl}amino)tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe