CID 5288147

N-[1-hydroxycarboxyethyl-carbonyl]leucylamino-2-methyl-butane

Structural Information

Molecular Formula
C15H28N2O5
SMILES
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O
InChI
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
InChIKey
KBIWEWPGBHKYML-RYUDHWBXSA-N
Compound name
(3S)-3-hydroxy-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

316.19983 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.20711 180.4
[M+Na]+ 339.18905 180.5
[M-H]- 315.19255 176.6
[M+NH4]+ 334.23365 192.1
[M+K]+ 355.16299 181.0
[M+H-H2O]+ 299.19709 173.8
[M+HCOO]- 361.19803 195.1
[M+CH3COO]- 375.21368 212.0
[M+Na-2H]- 337.17450 173.6
[M]+ 316.19928 179.9
[M]- 316.20038 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe