CID 3040504

L-pro-l-dopa-l-dopa

Structural Information

Molecular Formula
C23H27N3O8
SMILES
C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)N[C@@H](CC3=CC(=C(C=C3)O)O)C(=O)O
InChI
InChI=1S/C23H27N3O8/c27-17-5-3-12(10-19(17)29)8-15(25-21(31)14-2-1-7-24-14)22(32)26-16(23(33)34)9-13-4-6-18(28)20(30)11-13/h3-6,10-11,14-16,24,27-30H,1-2,7-9H2,(H,25,31)(H,26,32)(H,33,34)/t14-,15-,16-/m0/s1
InChIKey
BBKQYFMBRJYBRY-JYJNAYRXSA-N
Compound name
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1798 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.18708 204.8
[M+Na]+ 496.16902 203.1
[M-H]- 472.17252 205.0
[M+NH4]+ 491.21362 207.0
[M+K]+ 512.14296 201.0
[M+H-H2O]+ 456.17706 196.3
[M+HCOO]- 518.17800 214.1
[M+CH3COO]- 532.19365 230.5
[M+Na-2H]- 494.15447 198.2
[M]+ 473.17925 198.5
[M]- 473.18035 198.5
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.