CID 6478079

Cyclopropa[e]pyrrolo[1,2-a]azacyclopentadecine-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-, (2r,6s,16ar)-

Structural Information

Molecular Formula
C40H47N3O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2CC2(CC(=O)[C@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C40H47N3O8/c1-39(2,3)51-38(48)42-30-16-12-7-5-6-11-15-26-22-40(26,37(46)47)23-34(44)33-20-28(24-43(33)36(30)45)50-35-21-31(25-13-9-8-10-14-25)41-32-19-27(49-4)17-18-29(32)35/h8-11,13-15,17-19,21,26,28,30,33H,5-7,12,16,20,22-24H2,1-4H3,(H,42,48)(H,46,47)/b15-11-/t26?,28-,30+,33-,40?/m1/s1
InChIKey
CQKLIRARXMNHNI-NGHFEBJASA-N
Compound name
(1R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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

697.3363 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.34358 252.1
[M+Na]+ 720.32552 252.6
[M-H]- 696.32902 257.0
[M+NH4]+ 715.37012 245.4
[M+K]+ 736.29946 251.3
[M+H-H2O]+ 680.33356 248.2
[M+HCOO]- 742.33450 254.8
[M+CH3COO]- 756.35015 271.1
[M+Na-2H]- 718.31097 247.8
[M]+ 697.33575 251.5
[M]- 697.33685 251.5
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.