CID 6479488

(cyclopentoxycarbonylamino)-[(7-methoxy-2-pyrazol-1-yl-4-quinolyl)oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C37H44N6O8
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)N3C=CC=N3)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/C37H44N6O8/c1-49-25-14-15-27-29(18-25)39-32(43-17-9-16-38-43)20-31(27)50-26-19-30-33(44)41-37(35(46)47)21-23(37)10-5-3-2-4-6-13-28(34(45)42(30)22-26)40-36(48)51-24-11-7-8-12-24/h5,9-10,14-18,20,23-24,26,28,30H,2-4,6-8,11-13,19,21-22H2,1H3,(H,40,48)(H,41,44)(H,46,47)/b10-5-/t23-,26-,28?,30+,37-/m1/s1
InChIKey
ONNCFDXTFKFFEM-XOQAVARCSA-N
Compound name
(1S,4R,6S,7Z,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-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

700.3221 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.32938 236.1
[M+Na]+ 723.31132 236.5
[M-H]- 699.31482 241.7
[M+NH4]+ 718.35592 228.5
[M+K]+ 739.28526 233.9
[M+H-H2O]+ 683.31936 233.6
[M+HCOO]- 745.32030 238.6
[M+CH3COO]- 759.33595 236.6
[M+Na-2H]- 721.29677 227.4
[M]+ 700.32155 233.6
[M]- 700.32265 233.6
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.