CID 5277283

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

Structural Information

Molecular Formula
C50H53N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C=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)OC8=CC=CC=C8
InChI
InChI=1S/C50H53N5O9S/c1-6-34-30-50(34,46(58)54-65(60,61)49(24-25-49)29-32-16-10-7-11-17-32)53-44(56)41-27-37(31-55(41)45(57)43(48(2,3)4)52-47(59)64-35-20-14-9-15-21-35)63-42-28-39(33-18-12-8-13-19-33)51-40-26-36(62-5)22-23-38(40)42/h6-23,26,28,34,37,41,43H,1,24-25,27,29-31H2,2-5H3,(H,52,59)(H,53,56)(H,54,58)/t34?,37-,41+,43-,50+/m1/s1
InChIKey
SOCPRCJTFBGUEQ-MPZPOEFTSA-N
Compound name
phenyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-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

899.3564 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.36368 249.7
[M+Na]+ 922.34562 263.6
[M-H]- 898.34912 254.2
[M+NH4]+ 917.39022 255.6
[M+K]+ 938.31956 248.0
[M+H-H2O]+ 882.35366 227.2
[M+HCOO]- 944.35460 256.9
[M+CH3COO]- 958.37025 301.6
[M+Na-2H]- 920.33107 270.3
[M]+ 899.35585 282.5
[M]- 899.35695 282.5
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.