CID 16076974

Schembl12055289

Structural Information

Molecular Formula
C35H47N5O8S2
SMILES
CC1=CC(=CC(=N1)C2=CC=CS2)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C35H47N5O8S2/c1-9-21-18-35(21,31(43)39-50(45,46)24-12-13-24)38-29(41)26-17-23(47-22-15-20(2)36-25(16-22)27-11-10-14-49-27)19-40(26)30(42)28(33(3,4)5)37-32(44)48-34(6,7)8/h9-11,14-16,21,23-24,26,28H,1,12-13,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,28-,35-/m1/s1
InChIKey
FKMMDZKZWGSHCO-YTDQEITGSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-methyl-6-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

729.2866 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.29388 231.8
[M+Na]+ 752.27582 228.6
[M-H]- 728.27932 239.9
[M+NH4]+ 747.32042 223.2
[M+K]+ 768.24976 226.5
[M+H-H2O]+ 712.28386 232.4
[M+HCOO]- 774.28480 232.9
[M+CH3COO]- 788.30045 276.4
[M+Na-2H]- 750.26127 231.7
[M]+ 729.28605 241.3
[M]- 729.28715 241.3
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