CID 16076962

Schembl12055416

Structural Information

Molecular Formula
C35H45N5O9S
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=COC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C35H45N5O9S/c1-5-22-18-35(22,32(43)39-50(45,46)26-10-11-26)38-30(41)28-17-25(48-24-12-14-36-27(16-24)21-13-15-47-20-21)19-40(28)31(42)29(34(2,3)4)37-33(44)49-23-8-6-7-9-23/h5,12-16,20,22-23,25-26,28-29H,1,6-11,17-19H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t22-,25-,28+,29-,35-/m1/s1
InChIKey
MVFWSQLXOIKKGH-NJHJVSOSSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(furan-3-yl)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

711.2938 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.30108 224.3
[M+Na]+ 734.28302 220.8
[M-H]- 710.28652 236.9
[M+NH4]+ 729.32762 216.0
[M+K]+ 750.25696 221.4
[M+H-H2O]+ 694.29106 225.8
[M+HCOO]- 756.29200 229.7
[M+CH3COO]- 770.30765 273.4
[M+Na-2H]- 732.26847 240.0
[M]+ 711.29325 231.9
[M]- 711.29435 231.9
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