CID 5280098

Hydroxymethyl 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
C38H45N5O10S
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)OCO
InChI
InChI=1S/C38H45N5O10S/c1-6-23-19-38(23,35(47)42-54(49,50)26-13-14-26)41-33(45)30-17-25(20-43(30)34(46)32(37(2,3)4)40-36(48)52-21-44)53-31-18-28(22-10-8-7-9-11-22)39-29-16-24(51-5)12-15-27(29)31/h6-12,15-16,18,23,25-26,30,32,44H,1,13-14,17,19-21H2,2-5H3,(H,40,48)(H,41,45)(H,42,47)/t23-,25-,30+,32-,38-/m1/s1
InChIKey
WXKGRWIUAXFPMT-VXNISVCSSA-N
Compound name
hydroxymethyl 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

763.2887 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.29598 230.2
[M+Na]+ 786.27792 241.4
[M-H]- 762.28142 232.2
[M+NH4]+ 781.32252 234.7
[M+K]+ 802.25186 229.1
[M+H-H2O]+ 746.28596 209.6
[M+HCOO]- 808.28690 236.5
[M+CH3COO]- 822.30255 284.2
[M+Na-2H]- 784.26337 250.1
[M]+ 763.28815 255.2
[M]- 763.28925 255.2
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.