CID 6479476

(tert-butoxycarbonylamino)-[(7-methoxy-2-pyrazol-1-yl-4-quinolyl)oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C36H44N6O8
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)N6C=CC=N6)C(=O)O
InChI
InChI=1S/C36H44N6O8/c1-35(2,3)50-34(47)39-26-12-9-7-5-6-8-11-22-20-36(22,33(45)46)40-31(43)28-18-24(21-41(28)32(26)44)49-29-19-30(42-16-10-15-37-42)38-27-17-23(48-4)13-14-25(27)29/h8,10-11,13-17,19,22,24,26,28H,5-7,9,12,18,20-21H2,1-4H3,(H,39,47)(H,40,43)(H,45,46)/b11-8-/t22-,24-,26?,28+,36-/m1/s1
InChIKey
NWVNIRNYZSSEAH-KHEHYHNUSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-(7-methoxy-2-pyrazol-1-ylquinolin-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

688.3221 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.32938 249.9
[M+Na]+ 711.31132 252.1
[M-H]- 687.31482 252.6
[M+NH4]+ 706.35592 241.5
[M+K]+ 727.28526 249.2
[M+H-H2O]+ 671.31936 247.2
[M+HCOO]- 733.32030 251.5
[M+CH3COO]- 747.33595 250.1
[M+Na-2H]- 709.29677 245.3
[M]+ 688.32155 250.3
[M]- 688.32265 250.3
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.