CID 16729687

Chembl375957

Structural Information

Molecular Formula
C44H52N6O7
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)NNC3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H52N6O7/c1-9-28-25-44(28,40(53)49-48-29-18-14-11-15-19-29)47-38(51)35-23-31(26-50(35)39(52)37(42(2,3)4)46-41(54)57-43(5,6)7)56-36-24-33(27-16-12-10-13-17-27)45-34-22-30(55-8)20-21-32(34)36/h9-22,24,28,31,35,37,48H,1,23,25-26H2,2-8H3,(H,46,54)(H,47,51)(H,49,53)/t28-,31-,35+,37-,44-/m1/s1
InChIKey
TYTRAJHQSMWBPS-RHNOVZDCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(anilinocarbamoyl)-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

776.3898 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.39708 264.0
[M+Na]+ 799.37902 261.0
[M-H]- 775.38252 275.2
[M+NH4]+ 794.42362 254.9
[M+K]+ 815.35296 260.2
[M+H-H2O]+ 759.38706 256.1
[M+HCOO]- 821.38800 273.8
[M+CH3COO]- 835.40365 299.7
[M+Na-2H]- 797.36447 271.1
[M]+ 776.38925 280.4
[M]- 776.39035 280.4
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.