CID 504776

N-[n-.alpha.-(3,4-dihydroxybenzoyl)-o-benzyl-l-threonyl]dopamine

Structural Information

Molecular Formula
C26H28N2O7
SMILES
CC([C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H28N2O7/c1-16(35-15-18-5-3-2-4-6-18)24(28-25(33)19-8-10-21(30)23(32)14-19)26(34)27-12-11-17-7-9-20(29)22(31)13-17/h2-10,13-14,16,24,29-32H,11-12,15H2,1H3,(H,27,34)(H,28,33)/t16?,24-/m0/s1
InChIKey
KJEPKBLBWJVDFY-ODOSRFNGSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-phenylmethoxybutan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.18964 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19692 212.7
[M+Na]+ 503.17886 213.1
[M-H]- 479.18236 216.4
[M+NH4]+ 498.22346 215.6
[M+K]+ 519.15280 210.4
[M+H-H2O]+ 463.18690 202.3
[M+HCOO]- 525.18784 227.6
[M+CH3COO]- 539.20349 236.6
[M+Na-2H]- 501.16431 209.5
[M]+ 480.18909 211.9
[M]- 480.19019 211.9
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.