CID 6479474

(tert-butoxycarbonylamino)-[[7-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-quinolyl]oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C36H44N6O9
SMILES
CC1=NN=C(O1)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)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C36H44N6O9/c1-20-40-41-31(49-20)27-17-29(24-14-13-22(48-5)15-26(24)37-27)50-23-16-28-30(43)39-36(33(45)46)18-21(36)11-9-7-6-8-10-12-25(32(44)42(28)19-23)38-34(47)51-35(2,3)4/h9,11,13-15,17,21,23,25,28H,6-8,10,12,16,18-19H2,1-5H3,(H,38,47)(H,39,43)(H,45,46)/b11-9-/t21-,23-,25?,28+,36-/m1/s1
InChIKey
NVVNPPFHEZIWDE-OTZRVCBLSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)quinolin-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

704.31696 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.32424 243.2
[M+Na]+ 727.30618 252.3
[M-H]- 703.30968 237.3
[M+NH4]+ 722.35078 243.7
[M+K]+ 743.28012 235.9
[M+H-H2O]+ 687.31422 216.7
[M+HCOO]- 749.31516 245.3
[M+CH3COO]- 763.33081 248.9
[M+Na-2H]- 725.29163 243.8
[M]+ 704.31641 255.4
[M]- 704.31751 255.4
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.