CID 471579

Glu-lys-phe

Structural Information

Molecular Formula
C20H30N4O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C20H30N4O6/c21-11-5-4-8-15(23-18(27)14(22)9-10-17(25)26)19(28)24-16(20(29)30)12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1
InChIKey
MFNUFCFRAZPJFW-JYJNAYRXSA-N
Compound name
(4S)-4-amino-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14489
Patents

422.21652 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.22380 201.8
[M+Na]+ 445.20574 198.7
[M-H]- 421.20924 199.7
[M+NH4]+ 440.25034 207.1
[M+K]+ 461.17968 198.5
[M+H-H2O]+ 405.21378 192.5
[M+HCOO]- 467.21472 217.5
[M+CH3COO]- 481.23037 234.5
[M+Na-2H]- 443.19119 194.8
[M]+ 422.21597 197.8
[M]- 422.21707 197.8
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.