CID 504831

N-[n-.alpha., n-.epsilon.-di-(3,5-dihdyroxynaphthyl-2-carbonyl)-l-lysyl]dopamine

Structural Information

Molecular Formula
C36H35N3O9
SMILES
C1=CC2=C(C=C(C=C2C(=O)NCCCC[C@@H](C(=O)NCCC3=CC(=C(C=C3)O)O)NC(=O)C4=CC(=CC5=C4C=CC=C5O)O)O)C(=C1)O
InChI
InChI=1S/C36H35N3O9/c40-21-16-25-23(5-3-8-30(25)42)27(18-21)34(46)37-13-2-1-7-29(36(48)38-14-12-20-10-11-32(44)33(45)15-20)39-35(47)28-19-22(41)17-26-24(28)6-4-9-31(26)43/h3-6,8-11,15-19,29,40-45H,1-2,7,12-14H2,(H,37,46)(H,38,48)(H,39,47)/t29-/m0/s1
InChIKey
ODFDZMALEBCVQZ-LJAQVGFWSA-N
Compound name
N-[(5S)-5-[(3,5-dihydroxynaphthalene-1-carbonyl)amino]-6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]-3,5-dihydroxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.2373 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.24458 243.4
[M+Na]+ 676.22652 251.3
[M-H]- 652.23002 244.6
[M+NH4]+ 671.27112 247.8
[M+K]+ 692.20046 243.4
[M+H-H2O]+ 636.23456 236.3
[M+HCOO]- 698.23550 249.3
[M+CH3COO]- 712.25115 272.9
[M+Na-2H]- 674.21197 270.3
[M]+ 653.23675 276.3
[M]- 653.23785 276.3
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.