CID 6479482

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

Structural Information

Molecular Formula
C37H46N6O8S
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)NC)C(=O)O
InChI
InChI=1S/C37H46N6O8S/c1-36(2,3)51-35(48)41-25-12-10-8-6-7-9-11-21-18-37(21,33(46)47)42-31(44)29-16-23(19-43(29)32(25)45)50-30-17-27(28-20-52-34(38-4)40-28)39-26-15-22(49-5)13-14-24(26)30/h9,11,13-15,17,20-21,23,25,29H,6-8,10,12,16,18-19H2,1-5H3,(H,38,40)(H,41,48)(H,42,44)(H,46,47)/b11-9-/t21-,23-,25?,29+,37-/m1/s1
InChIKey
CFRABRGPUDAWRN-HNIJMEBFSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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

734.30975 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.31703 248.0
[M+Na]+ 757.29897 262.2
[M-H]- 733.30247 246.6
[M+NH4]+ 752.34357 252.5
[M+K]+ 773.27291 247.5
[M+H-H2O]+ 717.30701 248.6
[M+HCOO]- 779.30795 253.8
[M+CH3COO]- 793.32360 257.1
[M+Na-2H]- 755.28442 254.9
[M]+ 734.30920 269.8
[M]- 734.31030 269.8
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.