CID 5277203

Methyl 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
C38H45N5O9S
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)OC
InChI
InChI=1S/C38H45N5O9S/c1-7-23-20-38(23,35(46)42-53(48,49)26-14-15-26)41-33(44)30-18-25(21-43(30)34(45)32(37(2,3)4)40-36(47)51-6)52-31-19-28(22-11-9-8-10-12-22)39-29-17-24(50-5)13-16-27(29)31/h7-13,16-17,19,23,25-26,30,32H,1,14-15,18,20-21H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t23-,25-,30+,32-,38-/m1/s1
InChIKey
HLTPELNKDNWDAY-VXNISVCSSA-N
Compound name
methyl 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

1
References

0
Patents

747.2938 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.30108 244.7
[M+Na]+ 770.28302 242.3
[M-H]- 746.28652 253.5
[M+NH4]+ 765.32762 233.8
[M+K]+ 786.25696 241.0
[M+H-H2O]+ 730.29106 242.6
[M+HCOO]- 792.29200 249.2
[M+CH3COO]- 806.30765 283.6
[M+Na-2H]- 768.26847 249.3
[M]+ 747.29325 254.2
[M]- 747.29435 254.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.