CID 16729696

Chembl387964

Structural Information

Molecular Formula
C45H50N6O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C3=NN=C(O3)C4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H50N6O7/c1-9-29-25-45(29,41-50-49-39(57-41)28-18-14-11-15-19-28)48-38(52)35-23-31(26-51(35)40(53)37(43(2,3)4)47-42(54)58-44(5,6)7)56-36-24-33(27-16-12-10-13-17-27)46-34-22-30(55-8)20-21-32(34)36/h9-22,24,29,31,35,37H,1,23,25-26H2,2-8H3,(H,47,54)(H,48,52)/t29-,31-,35+,37-,45-/m1/s1
InChIKey
SJKNZWJCAXNZBK-FLGZPZLISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)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

786.3741 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.38138 270.7
[M+Na]+ 809.36332 271.1
[M-H]- 785.36682 284.9
[M+NH4]+ 804.40792 259.6
[M+K]+ 825.33726 269.6
[M+H-H2O]+ 769.37136 261.9
[M+HCOO]- 831.37230 278.4
[M+CH3COO]- 845.38795 293.7
[M+Na-2H]- 807.34877 252.4
[M]+ 786.37355 278.7
[M]- 786.37465 278.7
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.