CID 216187

37166-12-4

Structural Information

Molecular Formula
C14H16N2O6
SMILES
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C14H16N2O6/c17-10-3-1-7(6-11(10)18)5-9(14(21)22)16-13(20)8-2-4-12(19)15-8/h1,3,6,8-9,17-18H,2,4-5H2,(H,15,19)(H,16,20)(H,21,22)/t8-,9-/m0/s1
InChIKey
MBUXBVZUMQTNKP-IUCAKERBSA-N
Compound name
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10083 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10811 167.4
[M+Na]+ 331.09005 171.1
[M-H]- 307.09355 167.4
[M+NH4]+ 326.13465 178.8
[M+K]+ 347.06399 168.1
[M+H-H2O]+ 291.09809 160.5
[M+HCOO]- 353.09903 182.0
[M+CH3COO]- 367.11468 197.5
[M+Na-2H]- 329.07550 164.7
[M]+ 308.10028 162.5
[M]- 308.10138 162.5
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.