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]+ 487.24388 218.2
[M+Na]+ 509.22582 219.7
[M-H]- 485.22932 221.3
[M+NH4]+ 504.27042 223.3
[M+K]+ 525.19976 217.8
[M+H-H2O]+ 469.23386 208.8
[M+HCOO]- 531.23480 234.6
[M+CH3COO]- 545.25045 241.5
[M+Na-2H]- 507.21127 215.5
[M]+ 486.23605 222.9
[M]- 486.23715 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.