PubChemLite - N,o-didansyl-l-tyrosine (C33H33N3O7S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)C(=O)O

InChI

InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1

InChIKey

LUBOPDUYHWABFG-NDEPHWFRSA-N

Compound name

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]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]+	648.18324	245.2
[M+Na]+	670.16518	246.6
[M-H]-	646.16868	254.5
[M+NH4]+	665.20978	246.0
[M+K]+	686.13912	244.6
[M+H-H2O]+	630.17322	234.2
[M+HCOO]-	692.17416	253.2
[M+CH3COO]-	706.18981	274.2
[M+Na-2H]-	668.15063	252.9
[M]+	647.17541	253.7
[M]-	647.17651	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.18324

245.2

[M+Na]+

670.16518

246.6

[M-H]-

646.16868

254.5

[M+NH4]+

665.20978

246.0

[M+K]+

686.13912

244.6

[M+H-H2O]+

630.17322

234.2

[M+HCOO]-

692.17416

253.2

[M+CH3COO]-

706.18981

274.2

[M+Na-2H]-

668.15063

252.9

[M]+

647.17541

253.7

[M]-

647.17651

253.7

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

N,o-didansyl-l-tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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