CID 5280105

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

Structural Information

Molecular Formula
C43H47N5O9S
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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC7=CC=CC=C7
InChI
InChI=1S/C43H47N5O9S/c1-6-27-24-43(27,40(51)47-58(53,54)31-18-19-31)46-38(49)35-22-30(25-48(35)39(50)37(42(2,3)4)45-41(52)57-28-15-11-8-12-16-28)56-36-23-33(26-13-9-7-10-14-26)44-34-21-29(55-5)17-20-32(34)36/h6-17,20-21,23,27,30-31,35,37H,1,18-19,22,24-25H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t27-,30-,35+,37-,43-/m1/s1
InChIKey
PEAMMMFJUKHVMK-KUSCTDDCSA-N
Compound name
phenyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-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

809.30945 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.31673 248.7
[M+Na]+ 832.29867 251.6
[M-H]- 808.30217 259.0
[M+NH4]+ 827.34327 235.1
[M+K]+ 848.27261 244.8
[M+H-H2O]+ 792.30671 245.8
[M+HCOO]- 854.30765 253.2
[M+CH3COO]- 868.32330 291.3
[M+Na-2H]- 830.28412 259.1
[M]+ 809.30890 268.5
[M]- 809.31000 268.5
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.