CID 5277285

(4-methoxyphenyl) n-[(1s)-1-[(2s,4r)-2-[[(1s)-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
C51H55N5O10S
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=C(C=C8)OC
InChI
InChI=1S/C51H55N5O10S/c1-7-34-30-51(34,47(59)55-67(61,62)50(24-25-50)29-32-14-10-8-11-15-32)54-45(57)42-27-38(65-43-28-40(33-16-12-9-13-17-33)52-41-26-37(64-6)22-23-39(41)43)31-56(42)46(58)44(49(2,3)4)53-48(60)66-36-20-18-35(63-5)19-21-36/h7-23,26,28,34,38,42,44H,1,24-25,27,29-31H2,2-6H3,(H,53,60)(H,54,57)(H,55,59)/t34?,38-,42+,44-,51+/m1/s1
InChIKey
HGWWLYJZZIJKCZ-GNNZLTHJSA-N
Compound name
(4-methoxyphenyl) 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

929.36694 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.37422 254.0
[M+Na]+ 952.35616 267.8
[M-H]- 928.35966 258.6
[M+NH4]+ 947.40076 259.9
[M+K]+ 968.33010 251.8
[M+H-H2O]+ 912.36420 231.7
[M+HCOO]- 974.36514 261.1
[M+CH3COO]- 988.38079 263.9
[M+Na-2H]- 950.34161 274.9
[M]+ 929.36639 286.3
[M]- 929.36749 286.3
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.