CID 504837

N-[n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-o-tert-butyl-l-seryl]dopamine

Structural Information

Molecular Formula
C24H27N3O7
SMILES
CC(C)(C)OC[C@@H](C(=O)NCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=O)C3=C(N2)C(=CC=C3)O
InChI
InChI=1S/C24H27N3O7/c1-24(2,3)34-12-16(22(32)25-11-13-7-8-17(28)20(31)9-13)27-23(33)15-10-19(30)14-5-4-6-18(29)21(14)26-15/h4-10,16,28-29,31H,11-12H2,1-3H3,(H,25,32)(H,26,30)(H,27,33)/t16-/m0/s1
InChIKey
UIPQJEOBTWVKKP-INIZCTEOSA-N
Compound name
N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.1849 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.19218 209.1
[M+Na]+ 492.17412 212.2
[M-H]- 468.17762 210.1
[M+NH4]+ 487.21872 213.1
[M+K]+ 508.14806 209.3
[M+H-H2O]+ 452.18216 200.2
[M+HCOO]- 514.18310 221.3
[M+CH3COO]- 528.19875 235.1
[M+Na-2H]- 490.15957 209.8
[M]+ 469.18435 209.4
[M]- 469.18545 209.4
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.