CID 6479490

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

Structural Information

Molecular Formula
C37H44N6O8S
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)N)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/C37H44N6O8S/c1-49-23-13-14-25-27(15-23)39-28(29-20-52-35(38)40-29)17-31(25)50-24-16-30-32(44)42-37(34(46)47)18-21(37)9-5-3-2-4-6-12-26(33(45)43(30)19-24)41-36(48)51-22-10-7-8-11-22/h5,9,13-15,17,20-22,24,26,30H,2-4,6-8,10-12,16,18-19H2,1H3,(H2,38,40)(H,41,48)(H,42,44)(H,46,47)/b9-5-/t21-,24-,26?,30+,37-/m1/s1
InChIKey
YHZLLSCHIWKQPF-LICSKFABSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[2-(2-amino-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

732.2941 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.30138 247.9
[M+Na]+ 755.28332 259.2
[M-H]- 731.28682 244.7
[M+NH4]+ 750.32792 250.3
[M+K]+ 771.25726 248.7
[M+H-H2O]+ 715.29136 233.1
[M+HCOO]- 777.29230 251.5
[M+CH3COO]- 791.30795 254.8
[M+Na-2H]- 753.26877 250.0
[M]+ 732.29355 266.5
[M]- 732.29465 266.5
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.