CID 6479484

[2-(2-acetamidothiazol-4-yl)-7-methoxy-4-quinolyl]oxy-(cyclobutoxycarbonylamino)-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C38H44N6O9S
SMILES
CC(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCC(C(=O)N5C4)NC(=O)OC7CCC7)C(=O)O
InChI
InChI=1S/C38H44N6O9S/c1-21(45)39-36-41-30(20-54-36)29-17-32(26-14-13-24(51-2)15-28(26)40-29)52-25-16-31-33(46)43-38(35(48)49)18-22(38)9-6-4-3-5-7-12-27(34(47)44(31)19-25)42-37(50)53-23-10-8-11-23/h6,9,13-15,17,20,22-23,25,27,31H,3-5,7-8,10-12,16,18-19H2,1-2H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45)/b9-6-/t22-,25-,27?,31+,38-/m1/s1
InChIKey
NHCPNFMMEDSKIV-DNYPOZFBSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.28906 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.29634 257.5
[M+Na]+ 783.27828 267.6
[M-H]- 759.28178 253.9
[M+NH4]+ 778.32288 259.2
[M+K]+ 799.25222 252.8
[M+H-H2O]+ 743.28632 229.9
[M+HCOO]- 805.28726 260.4
[M+CH3COO]- 819.30291 263.4
[M+Na-2H]- 781.26373 262.1
[M]+ 760.28851 276.6
[M]- 760.28961 276.6
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.