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

0
Patents

555.1853 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.192576 225.6
[M+Na]+ 578.174518 230.5
[M-H]- 554.178024 226.5
[M+NH4]+ 573.219123 228.9
[M+K]+ 594.148458 224.6
[M+H-H2O]+ 538.182560 206.8
[M+HCOO]- 600.183501 230.7
[M+CH3COO]- 614.199151 252.4
[M+Na-2H]- 576.159966 254.2
[M]+ 555.18475142 253.9
[M]- 555.18584858 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