CID 5280094

Tert-butyl n-[(1s)-1-[(2s,4r)-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]-2-[[1-(methylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C38H47N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H47N5O9S/c1-9-24-20-38(24,35(46)42-53(8,48)49)41-33(44)30-18-26(21-43(30)34(45)32(22(2)3)40-36(47)52-37(4,5)6)51-31-19-28(23-13-11-10-12-14-23)39-29-17-25(50-7)15-16-27(29)31/h9-17,19,22,24,26,30,32H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t24?,26-,30+,32+,38?/m1/s1
InChIKey
CLDBUNXRXQWIHA-KLEWSBABSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

749.30945 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.31673 257.0
[M+Na]+ 772.29867 255.0
[M-H]- 748.30217 265.1
[M+NH4]+ 767.34327 249.7
[M+K]+ 788.27261 254.4
[M+H-H2O]+ 732.30671 252.0
[M+HCOO]- 794.30765 261.6
[M+CH3COO]- 808.32330 290.2
[M+Na-2H]- 770.28412 256.3
[M]+ 749.30890 266.1
[M]- 749.31000 266.1
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

patents stripe