CID 16729694

Chembl436980

Structural Information

Molecular Formula
C40H48F3N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NCC(F)(F)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H48F3N5O7/c1-9-24-20-39(24,35(51)44-22-40(41,42)43)47-33(49)30-18-26(21-48(30)34(50)32(37(2,3)4)46-36(52)55-38(5,6)7)54-31-19-28(23-13-11-10-12-14-23)45-29-17-25(53-8)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-22H2,2-8H3,(H,44,51)(H,46,52)(H,47,49)/t24-,26-,30+,32-,39-/m1/s1
InChIKey
DNEAOIQRXITGGV-VNNQLOJDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

767.3506 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.35788 262.3
[M+Na]+ 790.33982 261.8
[M-H]- 766.34332 267.7
[M+NH4]+ 785.38442 254.6
[M+K]+ 806.31376 259.6
[M+H-H2O]+ 750.34786 253.9
[M+HCOO]- 812.34880 266.9
[M+CH3COO]- 826.36445 294.3
[M+Na-2H]- 788.32527 260.5
[M]+ 767.35005 265.8
[M]- 767.35115 265.8
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.