CID 3040503

L-dopa-l-dopa-l-dopa

Structural Information

Molecular Formula
C27H29N3O10
SMILES
C1=CC(=C(C=C1C[C@@H](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)N)O)O
InChI
InChI=1S/C27H29N3O10/c28-16(7-13-1-4-19(31)22(34)10-13)25(37)29-17(8-14-2-5-20(32)23(35)11-14)26(38)30-18(27(39)40)9-15-3-6-21(33)24(36)12-15/h1-6,10-12,16-18,31-36H,7-9,28H2,(H,29,37)(H,30,38)(H,39,40)/t16-,17-,18-/m0/s1
InChIKey
ZAYTZDQQAPUMRU-BZSNNMDCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

555.1853 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.19258 225.6
[M+Na]+ 578.17452 230.5
[M-H]- 554.17802 226.5
[M+NH4]+ 573.21912 228.9
[M+K]+ 594.14846 224.6
[M+H-H2O]+ 538.18256 206.8
[M+HCOO]- 600.18350 230.7
[M+CH3COO]- 614.19915 252.4
[M+Na-2H]- 576.15997 254.2
[M]+ 555.18475 253.9
[M]- 555.18585 253.9
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

patents stripe