CID 6478436

Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5h)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-2-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-5,16-dioxo-

Structural Information

Molecular Formula
C39H46N4O8
SMILES
CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@H]2C[C@]2(NC(=O)C3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C39H46N4O8/c1-38(2,3)51-37(48)41-29-16-12-7-5-6-11-15-25-22-39(25,36(46)47)42-34(44)32-20-27(23-43(32)35(29)45)50-33-21-30(24-13-9-8-10-14-24)40-31-19-26(49-4)17-18-28(31)33/h8-11,13-15,17-19,21,25,27,29,32H,5-7,12,16,20,22-23H2,1-4H3,(H,41,48)(H,42,44)(H,46,47)/b15-11-/t25-,27+,29?,32?,39+/m0/s1
InChIKey
XAZOEZNXZFURMS-PVGYUCPSSA-N
Compound name
(4R,6R,7Z,18R)-18-(7-methoxy-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

5
References

2
Patents

698.33154 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33882 252.9
[M+Na]+ 721.32076 253.4
[M-H]- 697.32426 255.7
[M+NH4]+ 716.36536 244.2
[M+K]+ 737.29470 251.1
[M+H-H2O]+ 681.32880 248.9
[M+HCOO]- 743.32974 253.4
[M+CH3COO]- 757.34539 269.3
[M+Na-2H]- 719.30621 248.9
[M]+ 698.33099 250.9
[M]- 698.33209 250.9
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.