CID 5277237

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

Structural Information

Molecular Formula
C50H61N5O10S
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)CCOCC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C50H61N5O10S/c1-9-34-29-50(34,45(58)54-66(60,61)49(22-23-49)24-25-63-31-32-16-12-10-13-17-32)53-43(56)40-27-36(30-55(40)44(57)42(47(2,3)4)52-46(59)65-48(5,6)7)64-41-28-38(33-18-14-11-15-19-33)51-39-26-35(62-8)20-21-37(39)41/h9-21,26,28,34,36,40,42H,1,22-25,27,29-31H2,2-8H3,(H,52,59)(H,53,56)(H,54,58)/t34-,36+,40-,42+,50-/m0/s1
InChIKey
YCGPIRDRMCTVRG-NGTQDVJXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(2-phenylmethoxyethyl)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

923.41394 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.42122 251.6
[M+Na]+ 946.40316 264.9
[M-H]- 922.40666 255.7
[M+NH4]+ 941.44776 257.0
[M+K]+ 962.37710 248.5
[M+H-H2O]+ 906.41120 229.6
[M+HCOO]- 968.41214 258.4
[M+CH3COO]- 982.42779 306.1
[M+Na-2H]- 944.38861 272.6
[M]+ 923.41339 280.7
[M]- 923.41449 280.7
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.