CID 444128

Glutamyl-aspartyl-leucine

Structural Information

Molecular Formula
C15H25N3O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C15H25N3O8/c1-7(2)5-10(15(25)26)18-14(24)9(6-12(21)22)17-13(23)8(16)3-4-11(19)20/h7-10H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1
InChIKey
JVSBYEDSSRZQGV-GUBZILKMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27495
Patents

375.16415 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17143 188.4
[M+Na]+ 398.15337 199.7
[M-H]- 374.15687 199.1
[M+NH4]+ 393.19797 194.6
[M+K]+ 414.12731 192.1
[M+H-H2O]+ 358.16141 179.3
[M+HCOO]- 420.16235 176.6
[M+CH3COO]- 434.17800 222.6
[M+Na-2H]- 396.13882 182.7
[M]+ 375.16360 178.7
[M]- 375.16470 178.7
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.