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]+ 474.187076 204.8
[M+Na]+ 496.169018 203.1
[M-H]- 472.172524 205.0
[M+NH4]+ 491.213623 207.0
[M+K]+ 512.142958 201.0
[M+H-H2O]+ 456.177060 196.3
[M+HCOO]- 518.178001 214.1
[M+CH3COO]- 532.193651 230.5
[M+Na-2H]- 494.154466 198.2
[M]+ 473.17925142 198.5
[M]- 473.18034858 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.