CID 16076965

Schembl12055273

Structural Information

Molecular Formula
C35H45N5O8S2
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=CS5)NC(=O)OC6CCCC6
InChI
InChI=1S/C35H45N5O8S2/c1-5-21-19-35(21,32(43)39-50(45,46)25-12-13-25)38-30(41)27-18-24(47-23-14-15-36-26(17-23)28-11-8-16-49-28)20-40(27)31(42)29(34(2,3)4)37-33(44)48-22-9-6-7-10-22/h5,8,11,14-17,21-22,24-25,27,29H,1,6-7,9-10,12-13,18-20H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t21-,24-,27+,29-,35-/m1/s1
InChIKey
RDXVNFRFRHZWMK-AXJWTYTPSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylpyridin-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

727.27094 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.27822 223.9
[M+Na]+ 750.26016 220.0
[M-H]- 726.26366 234.5
[M+NH4]+ 745.30476 216.6
[M+K]+ 766.23410 218.9
[M+H-H2O]+ 710.26820 226.0
[M+HCOO]- 772.26914 226.4
[M+CH3COO]- 786.28479 272.9
[M+Na-2H]- 748.24561 222.1
[M]+ 727.27039 230.9
[M]- 727.27149 230.9
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