PubChemLite - Fmdp-tyr (C17H21N3O7)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C(=O)NCC(C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N

InChI

InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-12(18)16(24)20-13(17(25)26)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12?,13-/m0/s1

InChIKey

UHKKKYZQFQKDRC-AEXKQJSZSA-N

Compound name

(2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-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]+	380.14522	187.1
[M+Na]+	402.12716	187.6
[M-H]-	378.13066	186.4
[M+NH4]+	397.17176	195.2
[M+K]+	418.10110	187.2
[M+H-H2O]+	362.13520	178.7
[M+HCOO]-	424.13614	204.8
[M+CH3COO]-	438.15179	221.2
[M+Na-2H]-	400.11261	182.7
[M]+	379.13739	185.4
[M]-	379.13849	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14522

187.1

[M+Na]+

402.12716

187.6

[M-H]-

378.13066

186.4

[M+NH4]+

397.17176

195.2

[M+K]+

418.10110

187.2

[M+H-H2O]+

362.13520

178.7

[M+HCOO]-

424.13614

204.8

[M+CH3COO]-

438.15179

221.2

[M+Na-2H]-

400.11261

182.7

[M]+

379.13739

185.4

[M]-

379.13849

185.4

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

Fmdp-tyr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe