CID 16076887

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

Structural Information

Molecular Formula
C34H44ClN5O8S
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=C(C5=CC=CC=C54)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H44ClN5O8S/c1-8-19-16-34(19,30(43)39-49(45,46)21-13-14-21)38-27(41)25-15-20(47-28-23-12-10-9-11-22(23)24(35)17-36-28)18-40(25)29(42)26(32(2,3)4)37-31(44)48-33(5,6)7/h8-12,17,19-21,25-26H,1,13-16,18H2,2-7H3,(H,37,44)(H,38,41)(H,39,43)/t19-,20-,25+,26-,34-/m1/s1
InChIKey
RXUCTRPGPAWXJJ-YNUPIZEBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(4-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

717.2599 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.26718 236.7
[M+Na]+ 740.24912 235.1
[M-H]- 716.25262 243.5
[M+NH4]+ 735.29372 228.3
[M+K]+ 756.22306 232.8
[M+H-H2O]+ 700.25716 236.3
[M+HCOO]- 762.25810 236.2
[M+CH3COO]- 776.27375 276.6
[M+Na-2H]- 738.23457 236.8
[M]+ 717.25935 247.4
[M]- 717.26045 247.4
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