CID 7021828

Thr-leu

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₄

SMILES

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

InChI

InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1

InChIKey

BQBCIBCLXBKYHW-CSMHCCOUSA-N

Compound name

(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7207
Patents: 232.1423 Da
Monoisotopic Mass: -2.7
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]+	233.149576	157.3
[M+Na]+	255.131518	159.4
[M-H]-	231.135024	153.8
[M+NH4]+	250.176123	172.3
[M+K]+	271.105458	160.0
[M+H-H2O]+	215.139560	151.4
[M+HCOO]-	277.140501	173.5
[M+CH3COO]-	291.156151	195.1
[M+Na-2H]-	253.116966	152.9
[M]+	232.14175142	153.9
[M]-	232.14284858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe