CID 6478515

N-[n-.alpha.-(2,5-dimethoxycinnamoyl)-l-seryl]dopamine

Structural Information

Molecular Formula
C22H26N2O7
SMILES
COC1=CC(=C(C=C1)OC)/C=C/C(=O)N[C@@H](CO)C(=O)NCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C22H26N2O7/c1-30-16-5-7-20(31-2)15(12-16)4-8-21(28)24-17(13-25)22(29)23-10-9-14-3-6-18(26)19(27)11-14/h3-8,11-12,17,25-27H,9-10,13H2,1-2H3,(H,23,29)(H,24,28)/b8-4+/t17-/m0/s1
InChIKey
TXUNSMJAMPISTL-AUNFYEFLSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18128 201.1
[M+Na]+ 453.16322 203.6
[M-H]- 429.16672 203.3
[M+NH4]+ 448.20782 207.7
[M+K]+ 469.13716 200.8
[M+H-H2O]+ 413.17126 191.8
[M+HCOO]- 475.17220 219.0
[M+CH3COO]- 489.18785 228.1
[M+Na-2H]- 451.14867 198.6
[M]+ 430.17345 203.2
[M]- 430.17455 203.2
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.