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]+ 309.108106 167.4
[M+Na]+ 331.090048 171.1
[M-H]- 307.093554 167.4
[M+NH4]+ 326.134653 178.8
[M+K]+ 347.063988 168.1
[M+H-H2O]+ 291.098090 160.5
[M+HCOO]- 353.099031 182.0
[M+CH3COO]- 367.114681 197.5
[M+Na-2H]- 329.075496 164.7
[M]+ 308.10028142 162.5
[M]- 308.10137858 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.