PubChemLite - Asp-asp-leu (C14H23N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23N3O8/c1-6(2)3-9(14(24)25)17-13(23)8(5-11(20)21)16-12(22)7(15)4-10(18)19/h6-9H,3-5,15H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1

InChIKey

SBHUBSDEZQFJHJ-CIUDSAMLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]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]+	362.15581	184.9
[M+Na]+	384.13775	196.3
[M-H]-	360.14125	195.9
[M+NH4]+	379.18235	191.1
[M+K]+	400.11169	188.3
[M+H-H2O]+	344.14579	175.1
[M+HCOO]-	406.14673	173.5
[M+CH3COO]-	420.16238	219.8
[M+Na-2H]-	382.12320	173.2
[M]+	361.14798	175.2
[M]-	361.14908	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.15581

184.9

[M+Na]+

384.13775

196.3

[M-H]-

360.14125

195.9

[M+NH4]+

379.18235

191.1

[M+K]+

400.11169

188.3

[M+H-H2O]+

344.14579

175.1

[M+HCOO]-

406.14673

173.5

[M+CH3COO]-

420.16238

219.8

[M+Na-2H]-

382.12320

173.2

[M]+

361.14798

175.2

[M]-

361.14908

175.2

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

Asp-asp-leu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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