PubChemLite - Val-thr-asn (C13H24N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H24N4O6/c1-5(2)9(15)11(20)17-10(6(3)18)12(21)16-7(13(22)23)4-8(14)19/h5-7,9-10,18H,4,15H2,1-3H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,9+,10+/m1/s1

InChIKey

PQSNETRGCRUOGP-KKHAAJSZSA-N

Compound name

(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic 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]+	333.17688	179.8
[M+Na]+	355.15882	178.6
[M-H]-	331.16232	175.4
[M+NH4]+	350.20342	184.6
[M+K]+	371.13276	181.3
[M+H-H2O]+	315.16686	172.4
[M+HCOO]-	377.16780	167.2
[M+CH3COO]-	391.18345	220.3
[M+Na-2H]-	353.14427	170.4
[M]+	332.16905	174.3
[M]-	332.17015	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.17688

179.8

[M+Na]+

355.15882

178.6

[M-H]-

331.16232

175.4

[M+NH4]+

350.20342

184.6

[M+K]+

371.13276

181.3

[M+H-H2O]+

315.16686

172.4

[M+HCOO]-

377.16780

167.2

[M+CH3COO]-

391.18345

220.3

[M+Na-2H]-

353.14427

170.4

[M]+

332.16905

174.3

[M]-

332.17015

174.3

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

Val-thr-asn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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