CID 504812

N-[n-.alpha.-(3,4-dihydroxybenzoyl)-o-tert-butyl-l-seryl]dopamine

Structural Information

Molecular Formula
C22H28N2O7
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C22H28N2O7/c1-22(2,3)31-12-15(24-20(29)14-5-7-17(26)19(28)11-14)21(30)23-9-8-13-4-6-16(25)18(27)10-13/h4-7,10-11,15,25-28H,8-9,12H2,1-3H3,(H,23,30)(H,24,29)/t15-/m0/s1
InChIKey
XHFORKXFOCYOHP-HNNXBMFYSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.18964 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19692 201.5
[M+Na]+ 455.17886 203.6
[M-H]- 431.18236 202.6
[M+NH4]+ 450.22346 207.5
[M+K]+ 471.15280 201.6
[M+H-H2O]+ 415.18690 193.3
[M+HCOO]- 477.18784 216.1
[M+CH3COO]- 491.20349 227.3
[M+Na-2H]- 453.16431 199.9
[M]+ 432.18909 202.1
[M]- 432.19019 202.1
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.