CID 5277247

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-2-ethenyl-1-[[[[1-[(5-phenyl-4-oxazolyl)methyl]cyclopropyl]sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C51H58N6O10S
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)NS(=O)(=O)C3(CC3)CC4=C(OC=N4)C5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)NC(=O)OC(C)(C)C
InChI
InChI=1S/C51H58N6O10S/c1-9-33-27-51(33,46(60)56-68(62,63)50(22-23-50)28-39-42(65-30-52-39)32-18-14-11-15-19-32)55-44(58)40-25-35(29-57(40)45(59)43(48(2,3)4)54-47(61)67-49(5,6)7)66-41-26-37(31-16-12-10-13-17-31)53-38-24-34(64-8)20-21-36(38)41/h9-21,24,26,30,33,35,40,43H,1,22-23,25,27-29H2,2-8H3,(H,54,61)(H,55,58)(H,56,60)/t33-,35+,40-,43+,51-/m0/s1
InChIKey
JBUWDCLHAALLJL-ZMYPEKCCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-[(5-phenyl-1,3-oxazol-4-yl)methyl]cyclopropyl]sulfonylcarbamoyl]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

0
References

0
Patents

946.3935 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.40078 251.9
[M+Na]+ 969.38272 266.0
[M-H]- 945.38622 256.8
[M+NH4]+ 964.42732 258.0
[M+K]+ 985.35666 251.9
[M+H-H2O]+ 929.39076 230.9
[M+HCOO]- 991.39170 259.2
[M+CH3COO]- 1005.4074 262.0
[M+Na-2H]- 967.36817 269.2
[M]+ 946.39295 283.9
[M]- 946.39405 283.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.