CID 504835

N-[(1s)-2-[(3,4-dihydroxyphenyl)methylamino]-2-oxo-1-[(3-tritylimidazol-4-yl)methyl]ethyl]-4,8-dihydroxy-quinoline-2-carboxamide

Structural Information

Molecular Formula
C42H35N5O6
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)NCC5=CC(=C(C=C5)O)O)NC(=O)C6=CC(=O)C7=C(N6)C(=CC=C7)O
InChI
InChI=1S/C42H35N5O6/c48-35-20-19-27(21-38(35)51)24-44-40(52)33(46-41(53)34-23-37(50)32-17-10-18-36(49)39(32)45-34)22-31-25-43-26-47(31)42(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-21,23,25-26,33,48-49,51H,22,24H2,(H,44,52)(H,45,50)(H,46,53)/t33-/m0/s1
InChIKey
QBHHTYPYCNMIOW-XIFFEERXSA-N
Compound name
N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.2587 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.26598 250.1
[M+Na]+ 728.24792 249.2
[M-H]- 704.25142 260.4
[M+NH4]+ 723.29252 241.0
[M+K]+ 744.22186 243.4
[M+H-H2O]+ 688.25596 235.9
[M+HCOO]- 750.25690 259.0
[M+CH3COO]- 764.27255 250.8
[M+Na-2H]- 726.23337 251.6
[M]+ 705.25815 247.3
[M]- 705.25925 247.3
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.