CID 6478513

N-[n-.alpha.-(2,5-dimethoxycinnamoyl)-o-tert-butyl-l-sertyl]dopamine

Structural Information

Molecular Formula
C26H34N2O7
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)/C=C/C2=C(C=CC(=C2)OC)OC
InChI
InChI=1S/C26H34N2O7/c1-26(2,3)35-16-20(25(32)27-13-12-17-6-9-21(29)22(30)14-17)28-24(31)11-7-18-15-19(33-4)8-10-23(18)34-5/h6-11,14-15,20,29-30H,12-13,16H2,1-5H3,(H,27,32)(H,28,31)/b11-7+/t20-/m0/s1
InChIKey
UMFIRYCSOOELEM-OEMHODTASA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2366 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.243876 218.2
[M+Na]+ 509.225818 219.7
[M-H]- 485.229324 221.3
[M+NH4]+ 504.270423 223.3
[M+K]+ 525.199758 217.8
[M+H-H2O]+ 469.233860 208.8
[M+HCOO]- 531.234801 234.6
[M+CH3COO]- 545.250451 241.5
[M+Na-2H]- 507.211266 215.5
[M]+ 486.23605142 222.9
[M]- 486.23714858 222.9
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.