CID 135541393

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(6-hydroxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C34H45N5O9S
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=NC=CC5=C4C=CC(=C5)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45N5O9S/c1-8-20-17-34(20,30(43)38-49(45,46)23-10-11-23)37-27(41)25-16-22(47-28-24-12-9-21(40)15-19(24)13-14-35-28)18-39(25)29(42)26(32(2,3)4)36-31(44)48-33(5,6)7/h8-9,12-15,20,22-23,25-26,40H,1,10-11,16-18H2,2-7H3,(H,36,44)(H,37,41)(H,38,43)/t20-,22-,25+,26-,34-/m1/s1
InChIKey
MKSSWKFYGPKZNH-ODGZPJQYSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-hydroxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

699.2938 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.30108 235.7
[M+Na]+ 722.28302 233.2
[M-H]- 698.28652 241.2
[M+NH4]+ 717.32762 226.4
[M+K]+ 738.25696 231.5
[M+H-H2O]+ 682.29106 235.3
[M+HCOO]- 744.29200 237.5
[M+CH3COO]- 758.30765 274.8
[M+Na-2H]- 720.26847 237.8
[M]+ 699.29325 240.1
[M]- 699.29435 240.1
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