CID 5277260

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

Structural Information

Molecular Formula
C50H59N5O10S
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=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OCC8CCOCC8
InChI
InChI=1S/C50H59N5O10S/c1-6-35-29-50(35,46(58)54-66(60,61)49(21-22-49)28-32-13-9-7-10-14-32)53-44(56)41-26-37(30-55(41)45(57)43(48(2,3)4)52-47(59)64-31-33-19-23-63-24-20-33)65-42-27-39(34-15-11-8-12-16-34)51-40-25-36(62-5)17-18-38(40)42/h6-18,25,27,33,35,37,41,43H,1,19-24,26,28-31H2,2-5H3,(H,52,59)(H,53,56)(H,54,58)/t35-,37+,41-,43+,50-/m0/s1
InChIKey
ZENZLZOEHDSDJQ-CUCQOMHISA-N
Compound name
oxan-4-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-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

0
References

0
Patents

921.39825 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.40553 257.1
[M+Na]+ 944.38747 268.6
[M-H]- 920.39097 260.3
[M+NH4]+ 939.43207 262.0
[M+K]+ 960.36141 255.3
[M+H-H2O]+ 904.39551 235.9
[M+HCOO]- 966.39645 263.2
[M+CH3COO]- 980.41210 266.0
[M+Na-2H]- 942.37292 278.3
[M]+ 921.39770 285.7
[M]- 921.39880 285.7
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.