CID 504824

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

Structural Information

Molecular Formula
C30H27N3O6
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CC(=C(C=C3)O)O)NC(=O)C4=CC(=CC5=C4C=CC=C5O)O
InChI
InChI=1S/C30H27N3O6/c34-19-14-22-21(5-3-7-26(22)35)23(15-19)29(38)33-25(13-18-16-32-24-6-2-1-4-20(18)24)30(39)31-11-10-17-8-9-27(36)28(37)12-17/h1-9,12,14-16,25,32,34-37H,10-11,13H2,(H,31,39)(H,33,38)/t25-/m0/s1
InChIKey
RQORKEGWEWJAGH-VWLOTQADSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-dihydroxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.19 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.19728 219.4
[M+Na]+ 548.17922 222.4
[M-H]- 524.18272 223.8
[M+NH4]+ 543.22382 222.7
[M+K]+ 564.15316 216.9
[M+H-H2O]+ 508.18726 210.0
[M+HCOO]- 570.18820 232.3
[M+CH3COO]- 584.20385 224.1
[M+Na-2H]- 546.16467 219.2
[M]+ 525.18945 218.9
[M]- 525.19055 218.9
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

No patent data available for this compound.