CID 115303

Gamma-glutamyldopa

Structural Information

Molecular Formula
C14H18N2O7
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C14H18N2O7/c15-8(13(20)21)2-4-12(19)16-9(14(22)23)5-7-1-3-10(17)11(18)6-7/h1,3,6,8-9,17-18H,2,4-5,15H2,(H,16,19)(H,20,21)(H,22,23)/t8-,9-/m0/s1
InChIKey
KEKSCSDLHBLBDJ-IUCAKERBSA-N
Compound name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

75
Patents

326.1114 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11868 173.2
[M+Na]+ 349.10062 176.7
[M+NH4]+ 344.14522 174.2
[M+K]+ 365.07456 177.9
[M-H]- 325.10412 169.1
[M+Na-2H]- 347.08607 171.3
[M]+ 326.11085 171.4
[M]- 326.11195 171.4
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