Schembl4321462 (C20H22N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC/C(=C/C=O)/NC2=C(C=C(C(=C2)C[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/t16-/m0/s1

InChIKey

FSNBWEOGSXUNGF-VCXBKZMZSA-N

Compound name

(2S)-2-amino-3-[2,4-dihydroxy-5-[[(Z)-1-(4-methylphenoxy)-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]+	387.155076	190.4
[M+Na]+	409.137018	193.9
[M-H]-	385.140524	192.4
[M+NH4]+	404.181623	198.5
[M+K]+	425.110958	190.4
[M+H-H2O]+	369.145060	181.7
[M+HCOO]-	431.146001	208.1
[M+CH3COO]-	445.161651	220.8
[M+Na-2H]-	407.122466	187.5
[M]+	386.14725142	189.6
[M]-	386.14834858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.155076

190.4

[M+Na]+

409.137018

193.9

[M-H]-

385.140524

192.4

[M+NH4]+

404.181623

198.5

[M+K]+

425.110958

190.4

[M+H-H2O]+

369.145060

181.7

[M+HCOO]-

431.146001

208.1

[M+CH3COO]-

445.161651

220.8

[M+Na-2H]-

407.122466

187.5

[M]+

386.14725142

189.6

[M]-

386.14834858

189.6

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

Schembl4321462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe