CID 16729693

Chembl229632

Structural Information

Molecular Formula
C39H46N6O7
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)NC#N)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H46N6O7/c1-9-24-20-39(24,35(48)41-22-40)44-33(46)30-18-26(21-45(30)34(47)32(37(2,3)4)43-36(49)52-38(5,6)7)51-31-19-28(23-13-11-10-12-14-23)42-29-17-25(50-8)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,41,48)(H,43,49)(H,44,46)/t24-,26-,30+,32-,39-/m1/s1
InChIKey
MMHYKQNILQAMTO-VNNQLOJDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]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

710.3428 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35008 264.9
[M+Na]+ 733.33202 270.6
[M-H]- 709.33552 272.4
[M+NH4]+ 728.37662 260.5
[M+K]+ 749.30596 263.3
[M+H-H2O]+ 693.34006 254.1
[M+HCOO]- 755.34100 272.5
[M+CH3COO]- 769.35665 287.3
[M+Na-2H]- 731.31747 262.2
[M]+ 710.34225 266.3
[M]- 710.34335 266.3
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.