CID 464488

3,4-dioh-1,6-diph-hex-2,5-dinh2 , quinco deriv.

Structural Information

Molecular Formula
C38H34N4O6
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=O)C4=CC=CC=C4N3)O)O)NC(=O)C5=CC(=O)C6=CC=CC=C6N5
InChI
InChI=1S/C38H34N4O6/c43-33-21-31(39-27-17-9-7-15-25(27)33)37(47)41-29(19-23-11-3-1-4-12-23)35(45)36(46)30(20-24-13-5-2-6-14-24)42-38(48)32-22-34(44)26-16-8-10-18-28(26)40-32/h1-18,21-22,29-30,35-36,45-46H,19-20H2,(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t29-,30+,35-,36+
InChIKey
VZEZRFJSNMNZLZ-DZHYTCOUSA-N
Compound name
N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(4-oxo-1H-quinoline-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

642.24786 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25514 239.5
[M+Na]+ 665.23708 237.5
[M-H]- 641.24058 244.4
[M+NH4]+ 660.28168 233.3
[M+K]+ 681.21102 232.5
[M+H-H2O]+ 625.24512 226.2
[M+HCOO]- 687.24606 246.9
[M+CH3COO]- 701.26171 240.1
[M+Na-2H]- 663.22253 240.7
[M]+ 642.24731 235.7
[M]- 642.24841 235.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.