CID 484684

Leu-leu-glu

Structural Information

Molecular Formula
C17H31N3O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C17H31N3O6/c1-9(2)7-11(18)15(23)20-13(8-10(3)4)16(24)19-12(17(25)26)5-6-14(21)22/h9-13H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t11-,12-,13-/m0/s1
InChIKey
QNBVTHNJGCOVFA-AVGNSLFASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41392
Patents

373.22128 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.22856 193.7
[M+Na]+ 396.21050 206.7
[M-H]- 372.21400 202.9
[M+NH4]+ 391.25510 200.9
[M+K]+ 412.18444 193.5
[M+H-H2O]+ 356.21854 186.4
[M+HCOO]- 418.21948 182.5
[M+CH3COO]- 432.23513 226.4
[M+Na-2H]- 394.19595 183.2
[M]+ 373.22073 185.4
[M]- 373.22183 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.