CID 6479489

(cyclopentoxycarbonylamino)-[[7-methoxy-2-(3-methylpyrazol-1-yl)-4-quinolyl]oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C38H46N6O8
SMILES
CC1=NN(C=C1)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/C38H46N6O8/c1-23-16-17-44(42-23)33-20-32(28-15-14-26(50-2)18-30(28)39-33)51-27-19-31-34(45)41-38(36(47)48)21-24(38)10-6-4-3-5-7-13-29(35(46)43(31)22-27)40-37(49)52-25-11-8-9-12-25/h6,10,14-18,20,24-25,27,29,31H,3-5,7-9,11-13,19,21-22H2,1-2H3,(H,40,49)(H,41,45)(H,47,48)/b10-6-/t24-,27-,29?,31+,38-/m1/s1
InChIKey
KHBBWMGLXHPSNY-FYJXUFMCSA-N
Compound name
(1S,4R,6S,7Z,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(3-methylpyrazol-1-yl)quinolin-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

714.3377 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.34498 241.1
[M+Na]+ 737.32692 241.8
[M-H]- 713.33042 246.9
[M+NH4]+ 732.37152 233.2
[M+K]+ 753.30086 239.0
[M+H-H2O]+ 697.33496 239.0
[M+HCOO]- 759.33590 243.2
[M+CH3COO]- 773.35155 241.5
[M+Na-2H]- 735.31237 243.2
[M]+ 714.33715 239.4
[M]- 714.33825 239.4
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.