CID 5277295

(2s,4r)-n-[(1s)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]-1-[(2s)-2-[[(3s)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C52H55N5O10S
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)[C@@H]8COC9=CC=CC=C9O8
InChI
InChI=1S/C52H55N5O10S/c1-6-34-29-52(34,49(61)56-68(62,63)51(23-24-51)28-32-15-9-7-10-16-32)55-46(58)40-26-36(66-43-27-38(33-17-11-8-12-18-33)53-39-25-35(64-5)21-22-37(39)43)30-57(40)48(60)45(50(2,3)4)54-47(59)44-31-65-41-19-13-14-20-42(41)67-44/h6-22,25,27,34,36,40,44-45H,1,23-24,26,28-31H2,2-5H3,(H,54,59)(H,55,58)(H,56,61)/t34?,36-,40+,44+,45-,52+/m1/s1
InChIKey
CBOWVUMGQBCCFR-GSKKIRKSSA-N
Compound name
(2S,4R)-N-[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

941.36694 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.37422 260.8
[M+Na]+ 964.35616 272.6
[M-H]- 940.35966 264.7
[M+NH4]+ 959.40076 266.3
[M+K]+ 980.33010 260.1
[M+H-H2O]+ 924.36420 241.6
[M+HCOO]- 986.36514 267.3
[M+CH3COO]- 1000.3808 270.0
[M+Na-2H]- 962.34161 282.3
[M]+ 941.36639 293.0
[M]- 941.36749 293.0
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.