CID 16076892

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C36H47N5O10S
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=CC6=C5OCCO6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H47N5O10S/c1-8-20-18-36(20,32(44)40-52(46,47)22-9-10-22)39-29(42)25-17-21(19-41(25)31(43)28(34(2,3)4)38-33(45)51-35(5,6)7)50-30-24-11-12-26-27(49-16-15-48-26)23(24)13-14-37-30/h8,11-14,20-22,25,28H,1,9-10,15-19H2,2-7H3,(H,38,45)(H,39,42)(H,40,44)/t20-,21-,25+,28-,36-/m1/s1
InChIKey
HPXRIZPCMJOVCW-YFVAMZMBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

741.3044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.31168 230.0
[M+Na]+ 764.29362 238.6
[M-H]- 740.29712 230.8
[M+NH4]+ 759.33822 233.6
[M+K]+ 780.26756 229.3
[M+H-H2O]+ 724.30166 213.1
[M+HCOO]- 786.30260 235.5
[M+CH3COO]- 800.31825 283.3
[M+Na-2H]- 762.27907 250.2
[M]+ 741.30385 251.4
[M]- 741.30495 251.4
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