Tyroserleutide (C18H27N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

InChI

InChI=1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1

InChIKey

MQGGXGKQSVEQHR-KKUMJFAQSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic 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]+	382.197246	191.8
[M+Na]+	404.179188	190.8
[M-H]-	380.182694	189.6
[M+NH4]+	399.223793	199.2
[M+K]+	420.153128	190.7
[M+H-H2O]+	364.187230	183.8
[M+HCOO]-	426.188171	206.1
[M+CH3COO]-	440.203821	223.6
[M+Na-2H]-	402.164636	184.9
[M]+	381.18942142	188.3
[M]-	381.19051858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.197246

191.8

[M+Na]+

404.179188

190.8

[M-H]-

380.182694

189.6

[M+NH4]+

399.223793

199.2

[M+K]+

420.153128

190.7

[M+H-H2O]+

364.187230

183.8

[M+HCOO]-

426.188171

206.1

[M+CH3COO]-

440.203821

223.6

[M+Na-2H]-

402.164636

184.9

[M]+

381.18942142

188.3

[M]-

381.19051858

188.3

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

Tyroserleutide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe