CID 452666

Ala-val-gly

Structural Information

Molecular Formula

C₁₀H₁₉N₃O₄

SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)N

InChI

InChI=1S/C10H19N3O4/c1-5(2)8(13-9(16)6(3)11)10(17)12-4-7(14)15/h5-6,8H,4,11H2,1-3H3,(H,12,17)(H,13,16)(H,14,15)/t6-,8-/m0/s1

InChIKey

VHAQSYHSDKERBS-XPUUQOCRSA-N

Compound name

2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25333
Patents: 245.13756 Da
Monoisotopic Mass: -3.9
XlogP (predicted)

Profile

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]+	246.14484	159.4
[M+Na]+	268.12678	161.4
[M-H]-	244.13028	157.3
[M+NH4]+	263.17138	174.2
[M+K]+	284.10072	162.5
[M+H-H2O]+	228.13482	152.8
[M+HCOO]-	290.13576	178.4
[M+CH3COO]-	304.15141	201.2
[M+Na-2H]-	266.11223	155.9
[M]+	245.13701	156.3
[M]-	245.13811	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe