CID 6479492

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

Structural Information

Molecular Formula
C39H48N6O8S
SMILES
CCNC1=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/C39H48N6O8S/c1-3-40-37-42-31(22-54-37)30-19-33(27-16-15-25(51-2)17-29(27)41-30)52-26-18-32-34(46)44-39(36(48)49)20-23(39)11-7-5-4-6-8-14-28(35(47)45(32)21-26)43-38(50)53-24-12-9-10-13-24/h7,11,15-17,19,22-24,26,28,32H,3-6,8-10,12-14,18,20-21H2,1-2H3,(H,40,42)(H,43,50)(H,44,46)(H,48,49)/b11-7-/t23-,26-,28?,32+,39-/m1/s1
InChIKey
LAEVGEXPHYGHLZ-PMNASVCUSA-N
Compound name
(1S,4R,6S,7Z,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-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

760.32544 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.33272 253.2
[M+Na]+ 783.31466 264.6
[M-H]- 759.31816 250.1
[M+NH4]+ 778.35926 255.6
[M+K]+ 799.28860 253.4
[M+H-H2O]+ 743.32270 238.5
[M+HCOO]- 805.32364 256.7
[M+CH3COO]- 819.33929 259.9
[M+Na-2H]- 781.30011 255.5
[M]+ 760.32489 271.8
[M]- 760.32599 271.8
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.