CID 5277281

Ethyl 1-[[(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]carbamoyloxy]cyclopropanecarboxylate

Structural Information

Molecular Formula
C50H57N5O11S
SMILES
CCOC(=O)C1(CC1)OC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]3(CC3C=C)C(=O)NS(=O)(=O)C4(CC4)CC5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)C(C)(C)C
InChI
InChI=1S/C50H57N5O11S/c1-7-33-29-50(33,44(58)54-67(61,62)48(21-22-48)28-31-15-11-9-12-16-31)53-42(56)39-26-35(65-40-27-37(32-17-13-10-14-18-32)51-38-25-34(63-6)19-20-36(38)40)30-55(39)43(57)41(47(3,4)5)52-46(60)66-49(23-24-49)45(59)64-8-2/h7,9-20,25,27,33,35,39,41H,1,8,21-24,26,28-30H2,2-6H3,(H,52,60)(H,53,56)(H,54,58)/t33?,35-,39+,41-,50+/m1/s1
InChIKey
PMIXNVJEQVPUHS-SVUDJPFOSA-N
Compound name
ethyl 1-[[(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]carbamoyloxy]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.3775 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.38478 252.5
[M+Na]+ 958.36672 264.3
[M-H]- 934.37022 256.5
[M+NH4]+ 953.41132 257.2
[M+K]+ 974.34066 250.2
[M+H-H2O]+ 918.37476 233.1
[M+HCOO]- 980.37570 258.5
[M+CH3COO]- 994.39135 261.1
[M+Na-2H]- 956.35217 270.9
[M]+ 935.37695 276.0
[M]- 935.37805 276.0
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.