CID 501497

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

Structural Information

Molecular Formula
C36H43N5O8S
SMILES
CC(=O)N[C@H]1CCCCCCCC2CC2(CC(=O)[C@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)NC(=O)C)C(=O)O
InChI
InChI=1S/C36H43N5O8S/c1-20(42)37-26-10-8-6-4-5-7-9-22-16-36(22,34(46)47)17-31(44)30-14-24(18-41(30)33(26)45)49-32-15-28(29-19-50-35(40-29)38-21(2)43)39-27-13-23(48-3)11-12-25(27)32/h11-13,15,19,22,24,26,30H,4-10,14,16-18H2,1-3H3,(H,37,42)(H,46,47)(H,38,40,43)/t22?,24-,26+,30-,36?/m1/s1
InChIKey
CTUJFMJKUMDQMH-NZKJYQTOSA-N
Compound name
(1R,14S,18R)-14-acetamido-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.28326 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.29054 240.2
[M+Na]+ 728.27248 241.5
[M-H]- 704.27598 245.0
[M+NH4]+ 723.31708 234.6
[M+K]+ 744.24642 239.9
[M+H-H2O]+ 688.28052 240.6
[M+HCOO]- 750.28146 242.1
[M+CH3COO]- 764.29711 241.5
[M+Na-2H]- 726.25793 235.4
[M]+ 705.28271 242.9
[M]- 705.28381 242.9
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.