CID 5277242

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

Structural Information

Molecular Formula
C48H56FN5O9S
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=CC=CC=C4F)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H56FN5O9S/c1-9-31-27-48(31,43(57)53-64(59,60)47(21-22-47)26-30-17-13-14-18-35(30)49)52-41(55)38-24-33(28-54(38)42(56)40(45(2,3)4)51-44(58)63-46(5,6)7)62-39-25-36(29-15-11-10-12-16-29)50-37-23-32(61-8)19-20-34(37)39/h9-20,23,25,31,33,38,40H,1,21-22,24,26-28H2,2-8H3,(H,51,58)(H,52,55)(H,53,57)/t31-,33+,38-,40+,48-/m0/s1
InChIKey
JIHQDKXIUGJJGF-XPCRWROXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-[(2-fluorophenyl)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

897.3783 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.38558 249.0
[M+Na]+ 920.36752 262.8
[M-H]- 896.37102 253.3
[M+NH4]+ 915.41212 254.7
[M+K]+ 936.34146 246.1
[M+H-H2O]+ 880.37556 227.3
[M+HCOO]- 942.37650 256.0
[M+CH3COO]- 956.39215 303.5
[M+Na-2H]- 918.35297 270.3
[M]+ 897.37775 279.1
[M]- 897.37885 279.1
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.