CID 504782

N-[n-.alpha.-(4-hydroxy-3-nitrobenzyl)-l-3,4-dihydroxyphenylalanyl]dopamine

Structural Information

Molecular Formula
C24H23N3O9
SMILES
C1=CC(=C(C=C1CCNC(=O)[C@H](CC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-])O)O
InChI
InChI=1S/C24H23N3O9/c28-18-6-3-15(12-17(18)27(35)36)23(33)26-16(9-14-2-5-20(30)22(32)11-14)24(34)25-8-7-13-1-4-19(29)21(31)10-13/h1-6,10-12,16,28-32H,7-9H2,(H,25,34)(H,26,33)/t16-/m0/s1
InChIKey
QEIYUKWGWFTUOV-INIZCTEOSA-N
Compound name
N-[(2S)-3-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

497.14343 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.15071 208.8
[M+Na]+ 520.13265 208.7
[M-H]- 496.13615 211.9
[M+NH4]+ 515.17725 209.6
[M+K]+ 536.10659 202.2
[M+H-H2O]+ 480.14069 202.8
[M+HCOO]- 542.14163 224.5
[M+CH3COO]- 556.15728 230.9
[M+Na-2H]- 518.11810 208.9
[M]+ 497.14288 205.4
[M]- 497.14398 205.4
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