PubChemLite - Tyr-asp-leu (C19H27N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27N3O7/c1-10(2)7-15(19(28)29)22-18(27)14(9-16(24)25)21-17(26)13(20)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,23H,7-9,20H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1

InChIKey

RCLOWEZASFJFEX-KKUMJFAQSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]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]+	410.19218	196.9
[M+Na]+	432.17412	195.2
[M-H]-	408.17762	194.5
[M+NH4]+	427.21872	202.8
[M+K]+	448.14806	195.9
[M+H-H2O]+	392.18216	188.7
[M+HCOO]-	454.18310	210.3
[M+CH3COO]-	468.19875	229.2
[M+Na-2H]-	430.15957	188.7
[M]+	409.18435	193.8
[M]-	409.18545	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.19218

196.9

[M+Na]+

432.17412

195.2

[M-H]-

408.17762

194.5

[M+NH4]+

427.21872

202.8

[M+K]+

448.14806

195.9

[M+H-H2O]+

392.18216

188.7

[M+HCOO]-

454.18310

210.3

[M+CH3COO]-

468.19875

229.2

[M+Na-2H]-

430.15957

188.7

[M]+

409.18435

193.8

[M]-

409.18545

193.8

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

Tyr-asp-leu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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