PubChemLite - 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]+	382.19725	191.8
[M+Na]+	404.17919	190.8
[M-H]-	380.18269	189.6
[M+NH4]+	399.22379	199.2
[M+K]+	420.15313	190.7
[M+H-H2O]+	364.18723	183.8
[M+HCOO]-	426.18817	206.1
[M+CH3COO]-	440.20382	223.6
[M+Na-2H]-	402.16464	184.9
[M]+	381.18942	188.3
[M]-	381.19052	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.19725

191.8

[M+Na]+

404.17919

190.8

[M-H]-

380.18269

189.6

[M+NH4]+

399.22379

199.2

[M+K]+

420.15313

190.7

[M+H-H2O]+

364.18723

183.8

[M+HCOO]-

426.18817

206.1

[M+CH3COO]-

440.20382

223.6

[M+Na-2H]-

402.16464

184.9

[M]+

381.18942

188.3

[M]-

381.19052

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

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