Dansyl-l-tyrosine (C21H22N2O5S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O

InChI

InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(27,28)22-18(21(25)26)13-14-9-11-15(24)12-10-14/h3-12,18,22,24H,13H2,1-2H3,(H,25,26)/t18-/m0/s1

InChIKey

JPGUWJLXQOQWNI-SFHVURJKSA-N

Compound name

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)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]+	415.132216	193.3
[M+Na]+	437.114158	197.5
[M-H]-	413.117664	198.9
[M+NH4]+	432.158763	203.0
[M+K]+	453.088098	194.0
[M+H-H2O]+	397.122200	185.0
[M+HCOO]-	459.123141	207.0
[M+CH3COO]-	473.138791	227.2
[M+Na-2H]-	435.099606	196.1
[M]+	414.12439142	196.4
[M]-	414.12548858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.132216

193.3

[M+Na]+

437.114158

197.5

[M-H]-

413.117664

198.9

[M+NH4]+

432.158763

203.0

[M+K]+

453.088098

194.0

[M+H-H2O]+

397.122200

185.0

[M+HCOO]-

459.123141

207.0

[M+CH3COO]-

473.138791

227.2

[M+Na-2H]-

435.099606

196.1

[M]+

414.12439142

196.4

[M]-

414.12548858

196.4

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

Dansyl-l-tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe