CID 16076951

Schembl12055373

Structural Information

Molecular Formula
C35H46N6O8S
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=NC(=C4)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H46N6O8S/c1-8-22-18-35(22,31(44)40-50(46,47)24-14-15-24)39-29(42)26-16-23(48-27-17-25(36-20-37-27)21-12-10-9-11-13-21)19-41(26)30(43)28(33(2,3)4)38-32(45)49-34(5,6)7/h8-13,17,20,22-24,26,28H,1,14-16,18-19H2,2-7H3,(H,38,45)(H,39,42)(H,40,44)/t22-,23-,26+,28-,35-/m1/s1
InChIKey
HWBFMBJLJSAANP-AJVWKUHHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-phenylpyrimidin-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

710.30975 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.31703 241.7
[M+Na]+ 733.29897 239.0
[M-H]- 709.30247 249.4
[M+NH4]+ 728.34357 230.5
[M+K]+ 749.27291 237.1
[M+H-H2O]+ 693.30701 239.5
[M+HCOO]- 755.30795 245.7
[M+CH3COO]- 769.32360 275.9
[M+Na-2H]- 731.28442 241.2
[M]+ 710.30920 249.3
[M]- 710.31030 249.3
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