CID 16076877

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(5-morpholino-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C38H52N6O9S
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=C5N6CCOCC6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H52N6O9S/c1-8-23-21-38(23,34(47)42-54(49,50)25-12-13-25)41-31(45)29-20-24(22-44(29)33(46)30(36(2,3)4)40-35(48)53-37(5,6)7)52-32-27-10-9-11-28(26(27)14-15-39-32)43-16-18-51-19-17-43/h8-11,14-15,23-25,29-30H,1,12-13,16-22H2,2-7H3,(H,40,48)(H,41,45)(H,42,47)/t23-,24-,29+,30-,38-/m1/s1
InChIKey
MPNFFFXMIMPRKW-DBYXPHMYSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-morpholin-4-ylisoquinolin-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

15
Patents

768.3516 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.35888 232.3
[M+Na]+ 791.34082 241.7
[M-H]- 767.34432 232.2
[M+NH4]+ 786.38542 235.6
[M+K]+ 807.31476 229.8
[M+H-H2O]+ 751.34886 212.5
[M+HCOO]- 813.34980 237.4
[M+CH3COO]- 827.36545 286.0
[M+Na-2H]- 789.32627 250.5
[M]+ 768.35105 253.6
[M]- 768.35215 253.6
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