CID 504822

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

Structural Information

Molecular Formula
C28H26N2O7
SMILES
C1=CC2=C(C=C(C=C2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCCC4=CC(=C(C=C4)O)O)O)C(=C1)O
InChI
InChI=1S/C28H26N2O7/c31-18-7-4-16(5-8-18)12-23(28(37)29-11-10-17-6-9-25(34)26(35)13-17)30-27(36)22-15-19(32)14-21-20(22)2-1-3-24(21)33/h1-9,13-15,23,31-35H,10-12H2,(H,29,37)(H,30,36)/t23-/m0/s1
InChIKey
ZSPQRSCWOJWDJS-QHCPKHFHSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dihydroxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.174 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.18128 216.3
[M+Na]+ 525.16322 218.4
[M-H]- 501.16672 220.1
[M+NH4]+ 520.20782 219.0
[M+K]+ 541.13716 214.5
[M+H-H2O]+ 485.17126 206.2
[M+HCOO]- 547.17220 229.4
[M+CH3COO]- 561.18785 240.8
[M+Na-2H]- 523.14867 215.1
[M]+ 502.17345 214.9
[M]- 502.17455 214.9
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.