CID 6479481

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

Structural Information

Molecular Formula
C36H44N6O8S
SMILES
CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)N)C(=O)O
InChI
InChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24?,28+,36-/m1/s1
InChIKey
HHLVBVPUGUWUNP-NQVWLGRLSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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

720.2941 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.30138 247.5
[M+Na]+ 743.28332 259.4
[M-H]- 719.28682 243.7
[M+NH4]+ 738.32792 249.8
[M+K]+ 759.25726 243.4
[M+H-H2O]+ 703.29136 245.8
[M+HCOO]- 765.29230 251.1
[M+CH3COO]- 779.30795 254.5
[M+Na-2H]- 741.26877 252.1
[M]+ 720.29355 267.1
[M]- 720.29465 267.1
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.