CID 16076939

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

Structural Information

Molecular Formula
C35H47N5O9S
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=C5C=CC(=CC5=NC=C4)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N5O9S/c1-9-20-18-35(20,31(43)39-50(45,46)23-11-12-23)38-29(41)26-17-22(48-27-14-15-36-25-16-21(47-8)10-13-24(25)27)19-40(26)30(42)28(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,20,22-23,26,28H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t20-,22-,26+,28-,35-/m1/s1
InChIKey
CHOVUPXJZZAJMY-XWHHKJIZSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

713.30945 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31673 241.6
[M+Na]+ 736.29867 239.0
[M-H]- 712.30217 247.9
[M+NH4]+ 731.34327 232.2
[M+K]+ 752.27261 237.6
[M+H-H2O]+ 696.30671 240.6
[M+HCOO]- 758.30765 244.2
[M+CH3COO]- 772.32330 278.3
[M+Na-2H]- 734.28412 240.6
[M]+ 713.30890 251.7
[M]- 713.31000 251.7
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

patents stripe