CID 7010532

Val-ile

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₃

SMILES

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

InChI

InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

InChIKey

PNVLWFYAPWAQMU-CIUDSAMLSA-N

Compound name

(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1859
Patents: 230.16304 Da
Monoisotopic Mass: -2.2
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]+	231.170316	159.1
[M+Na]+	253.152258	161.3
[M-H]-	229.155764	156.8
[M+NH4]+	248.196863	175.0
[M+K]+	269.126198	161.9
[M+H-H2O]+	213.160300	153.1
[M+HCOO]-	275.161241	176.2
[M+CH3COO]-	289.176891	198.1
[M+Na-2H]-	251.137706	154.6
[M]+	230.16249142	156.5
[M]-	230.16358858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe