CID 5277259

Cyclopropylmethyl n-[(1s)-1-[(2s,4r)-2-[[(1s,2r)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C48H55N5O9S
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)OCC8CC8
InChI
InChI=1S/C48H55N5O9S/c1-6-33-27-48(33,44(56)52-63(58,59)47(21-22-47)26-30-13-9-7-10-14-30)51-42(54)39-24-35(28-53(39)43(55)41(46(2,3)4)50-45(57)61-29-31-17-18-31)62-40-25-37(32-15-11-8-12-16-32)49-38-23-34(60-5)19-20-36(38)40/h6-16,19-20,23,25,31,33,35,39,41H,1,17-18,21-22,24,26-29H2,2-5H3,(H,50,57)(H,51,54)(H,52,56)/t33-,35+,39-,41+,48-/m0/s1
InChIKey
CBSQMHBORPCHOL-RPZAXCIPSA-N
Compound name
cyclopropylmethyl 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

877.3721 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.37938 248.4
[M+Na]+ 900.36132 260.7
[M-H]- 876.36482 251.8
[M+NH4]+ 895.40592 253.2
[M+K]+ 916.33526 247.8
[M+H-H2O]+ 860.36936 229.3
[M+HCOO]- 922.37030 254.6
[M+CH3COO]- 936.38595 289.9
[M+Na-2H]- 898.34677 266.3
[M]+ 877.37155 272.0
[M]- 877.37265 272.0
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.