CID 504825

N-[n-.alpha.-(3,5-dihydroxynaphthyl-2-carbonyl)-l-3,4-dihydroxyphenylalanyl]dopamine

Structural Information

Molecular Formula
C28H26N2O8
SMILES
C1=CC2=C(C=C(C=C2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)O)C(=O)NCCC4=CC(=C(C=C4)O)O)O)C(=C1)O
InChI
InChI=1S/C28H26N2O8/c31-17-13-19-18(2-1-3-22(19)32)20(14-17)27(37)30-21(10-16-5-7-24(34)26(36)12-16)28(38)29-9-8-15-4-6-23(33)25(35)11-15/h1-7,11-14,21,31-36H,8-10H2,(H,29,38)(H,30,37)/t21-/m0/s1
InChIKey
VZOHVCZWRGEZSP-NRFANRHFSA-N
Compound name
N-[(2S)-3-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxopropan-2-yl]-3,5-dihydroxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.16895 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.17623 218.9
[M+Na]+ 541.15817 220.9
[M-H]- 517.16167 221.8
[M+NH4]+ 536.20277 220.4
[M+K]+ 557.13211 217.8
[M+H-H2O]+ 501.16621 208.9
[M+HCOO]- 563.16715 230.5
[M+CH3COO]- 577.18280 243.2
[M+Na-2H]- 539.14362 216.8
[M]+ 518.16840 217.6
[M]- 518.16950 217.6
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.