CID 504852

N-[n-.alpha.-(2-thiopheneacetyl)-o-tert-butyl-l-seryl]dopamine

Structural Information

Molecular Formula
C21H28N2O5S
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)CC2=CC=CS2
InChI
InChI=1S/C21H28N2O5S/c1-21(2,3)28-13-16(23-19(26)12-15-5-4-10-29-15)20(27)22-9-8-14-6-7-17(24)18(25)11-14/h4-7,10-11,16,24-25H,8-9,12-13H2,1-3H3,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKey
VIMPEVIVHJOWRN-INIZCTEOSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2-thiophen-2-ylacetyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1719 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17918 201.7
[M+Na]+ 443.16112 203.4
[M-H]- 419.16462 204.9
[M+NH4]+ 438.20572 211.7
[M+K]+ 459.13506 200.0
[M+H-H2O]+ 403.16916 194.1
[M+HCOO]- 465.17010 215.0
[M+CH3COO]- 479.18575 223.9
[M+Na-2H]- 441.14657 198.9
[M]+ 420.17135 205.0
[M]- 420.17245 205.0
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.