CID 16729689

Chembl388332

Structural Information

Molecular Formula
C45H52N6O8
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)NNC(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H52N6O8/c1-9-29-25-45(29,41(55)50-49-38(52)28-18-14-11-15-19-28)48-39(53)35-23-31(26-51(35)40(54)37(43(2,3)4)47-42(56)59-44(5,6)7)58-36-24-33(27-16-12-10-13-17-27)46-34-22-30(57-8)20-21-32(34)36/h9-22,24,29,31,35,37H,1,23,25-26H2,2-8H3,(H,47,56)(H,48,53)(H,49,52)(H,50,55)/t29-,31-,35+,37-,45-/m1/s1
InChIKey
CDOWCVMWIGMULL-FLGZPZLISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzamidocarbamoyl)-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

804.38464 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.39192 250.8
[M+Na]+ 827.37386 260.7
[M-H]- 803.37736 253.6
[M+NH4]+ 822.41846 255.4
[M+K]+ 843.34780 247.8
[M+H-H2O]+ 787.38190 227.1
[M+HCOO]- 849.38284 256.7
[M+CH3COO]- 863.39849 303.4
[M+Na-2H]- 825.35931 274.4
[M]+ 804.38409 284.0
[M]- 804.38519 284.0
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.