CID 16076963

Schembl12054731

Structural Information

Molecular Formula
C37H46FN5O8S
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=CC(=NC=C4)C5=CC=C(C=C5)F)NC(=O)OC6CCCC6
InChI
InChI=1S/C37H46FN5O8S/c1-5-23-20-37(23,34(46)42-52(48,49)28-14-15-28)41-32(44)30-19-27(50-26-16-17-39-29(18-26)22-10-12-24(38)13-11-22)21-43(30)33(45)31(36(2,3)4)40-35(47)51-25-8-6-7-9-25/h5,10-13,16-18,23,25,27-28,30-31H,1,6-9,14-15,19-21H2,2-4H3,(H,40,47)(H,41,44)(H,42,46)/t23-,27-,30+,31-,37-/m1/s1
InChIKey
ZYCDXZCEIYDVKD-DKGGPXKISA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluorophenyl)pyridin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

739.3051 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.31238 230.8
[M+Na]+ 762.29432 227.2
[M-H]- 738.29782 240.7
[M+NH4]+ 757.33892 221.0
[M+K]+ 778.26826 225.7
[M+H-H2O]+ 722.30236 229.6
[M+HCOO]- 784.30330 235.1
[M+CH3COO]- 798.31895 279.2
[M+Na-2H]- 760.27977 227.3
[M]+ 739.30455 235.8
[M]- 739.30565 235.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe