CID 6479491

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

Structural Information

Molecular Formula
C38H46N6O8S
SMILES
CNC1=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/C38H46N6O8S/c1-39-36-41-30(21-53-36)29-18-32(26-15-14-24(50-2)16-28(26)40-29)51-25-17-31-33(45)43-38(35(47)48)19-22(38)10-6-4-3-5-7-13-27(34(46)44(31)20-25)42-37(49)52-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/b10-6-/t22-,25-,27?,31+,38-/m1/s1
InChIKey
HQRQLLDPYLHHRZ-KXYIJYJVSA-N
Compound name
(1S,4R,6S,7Z,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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

746.30975 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.31703 250.6
[M+Na]+ 769.29897 262.0
[M-H]- 745.30247 247.5
[M+NH4]+ 764.34357 253.0
[M+K]+ 785.27291 250.9
[M+H-H2O]+ 729.30701 235.9
[M+HCOO]- 791.30795 254.2
[M+CH3COO]- 805.32360 257.4
[M+Na-2H]- 767.28442 252.8
[M]+ 746.30920 269.2
[M]- 746.31030 269.2
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.