CID 71464583

Lysine tyrosylquinone

Structural Information

Molecular Formula
C15H21N3O6
SMILES
C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C15H21N3O6/c16-9(14(21)22)3-1-2-4-18-11-7-13(20)12(19)6-8(11)5-10(17)15(23)24/h6-7,9-10,18H,1-5,16-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKey
ATSBFAGKFWTGFG-UWVGGRQHSA-N
Compound name
(2S)-2-amino-6-[[6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

206
Patents

339.14304 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15032 177.0
[M+Na]+ 362.13226 179.3
[M-H]- 338.13576 176.2
[M+NH4]+ 357.17686 187.0
[M+K]+ 378.10620 177.8
[M+H-H2O]+ 322.14030 169.3
[M+HCOO]- 384.14124 194.7
[M+CH3COO]- 398.15689 217.1
[M+Na-2H]- 360.11771 172.4
[M]+ 339.14249 173.9
[M]- 339.14359 173.9
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