CID 6479485

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

Structural Information

Molecular Formula
C39H46N6O9S
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)OC7CCCC7)C(=O)O
InChI
InChI=1S/C39H46N6O9S/c1-22(46)40-37-42-31(21-55-37)30-18-33(27-15-14-25(52-2)16-29(27)41-30)53-26-17-32-34(47)44-39(36(49)50)19-23(39)10-6-4-3-5-7-13-28(35(48)45(32)20-26)43-38(51)54-24-11-8-9-12-24/h6,10,14-16,18,21,23-24,26,28,32H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,43,51)(H,44,47)(H,49,50)(H,40,42,46)/b10-6-/t23-,26-,28?,32+,39-/m1/s1
InChIKey
TUOWTXFYRQVTSE-WTUOSYLESA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-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

774.3047 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.31198 252.1
[M+Na]+ 797.29392 263.0
[M-H]- 773.29742 249.7
[M+NH4]+ 792.33852 254.5
[M+K]+ 813.26786 251.6
[M+H-H2O]+ 757.30196 224.3
[M+HCOO]- 819.30290 255.7
[M+CH3COO]- 833.31855 258.8
[M+Na-2H]- 795.27937 255.0
[M]+ 774.30415 272.1
[M]- 774.30525 272.1
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.