CID 5277257

L-prolinamide, 3-methyl-n-[[(tetrahydro-2h-pyran-4-yl)oxy]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
C49H57N5O10S
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)OC8CCOCC8
InChI
InChI=1S/C49H57N5O10S/c1-6-33-29-49(33,45(57)53-65(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-43(55)40-26-36(30-54(40)44(56)42(47(2,3)4)51-46(58)64-34-19-23-62-24-20-34)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,58)(H,52,55)(H,53,57)/t33-,36+,40-,42+,49-/m0/s1
InChIKey
GDLHPNGLFMTVQF-GAYOLJMXSA-N
Compound name
oxan-4-yl 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

907.3826 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.38988 254.9
[M+Na]+ 930.37182 266.4
[M-H]- 906.37532 258.1
[M+NH4]+ 925.41642 259.8
[M+K]+ 946.34576 253.2
[M+H-H2O]+ 890.37986 233.7
[M+HCOO]- 952.38080 261.0
[M+CH3COO]- 966.39645 263.9
[M+Na-2H]- 928.35727 276.0
[M]+ 907.38205 283.5
[M]- 907.38315 283.5
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.