CID 504823

N-[n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-l-tyrosyl]dopamine

Structural Information

Molecular Formula
C27H25N3O7
SMILES
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C27H25N3O7/c31-17-7-4-15(5-8-17)12-19(26(36)28-11-10-16-6-9-21(32)24(35)13-16)30-27(37)20-14-23(34)18-2-1-3-22(33)25(18)29-20/h1-9,13-14,19,31-33,35H,10-12H2,(H,28,36)(H,29,34)(H,30,37)/t19-/m0/s1
InChIKey
LSBVAHQJIXHLNC-IBGZPJMESA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(4-hydroxyphenyl)-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

503.16925 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17653 215.4
[M+Na]+ 526.15847 218.1
[M-H]- 502.16197 218.2
[M+NH4]+ 521.20307 216.6
[M+K]+ 542.13241 213.4
[M+H-H2O]+ 486.16651 204.8
[M+HCOO]- 548.16745 227.7
[M+CH3COO]- 562.18310 240.3
[M+Na-2H]- 524.14392 215.0
[M]+ 503.16870 213.4
[M]- 503.16980 213.4
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.