CID 6477703

(tert-butoxycarbonylamino)-[(7-methyl-2-phenyl-4-quinolyl)oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C39H46N4O7
SMILES
CC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@H]5C(=O)N[C@@]6(CC6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C39H46N4O7/c1-24-17-18-28-31(19-24)40-30(25-13-9-8-10-14-25)21-33(28)49-27-20-32-34(44)42-39(36(46)47)22-26(39)15-11-6-5-7-12-16-29(35(45)43(32)23-27)41-37(48)50-38(2,3)4/h8-11,13-15,17-19,21,26-27,29,32H,5-7,12,16,20,22-23H2,1-4H3,(H,41,48)(H,42,44)(H,46,47)/b15-11-/t26?,27-,29+,32+,39-/m1/s1
InChIKey
GXPNIUWOOCDGTB-LAYLPUDJSA-N
Compound name
(1S,4R,7Z,14S,18R)-18-(7-methyl-2-phenylquinolin-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

0
References

0
Patents

682.3367 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.34398 251.5
[M+Na]+ 705.32592 252.5
[M-H]- 681.32942 254.3
[M+NH4]+ 700.37052 243.7
[M+K]+ 721.29986 249.3
[M+H-H2O]+ 665.33396 247.4
[M+HCOO]- 727.33490 252.0
[M+CH3COO]- 741.35055 251.2
[M+Na-2H]- 703.31137 246.9
[M]+ 682.33615 248.3
[M]- 682.33725 248.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.