CID 16076972

Schembl12055141

Structural Information

Molecular Formula
C36H47N5O8S
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=CC(=N4)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H47N5O8S/c1-8-23-20-36(23,32(44)40-50(46,47)25-17-18-25)39-30(42)27-19-24(48-28-16-12-15-26(37-28)22-13-10-9-11-14-22)21-41(27)31(43)29(34(2,3)4)38-33(45)49-35(5,6)7/h8-16,23-25,27,29H,1,17-21H2,2-7H3,(H,38,45)(H,39,42)(H,40,44)/t23-,24-,27+,29-,36-/m1/s1
InChIKey
ZLOZXFGXKDXJBT-SHNFNCPASA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-phenylpyridin-2-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

709.3145 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.32178 236.7
[M+Na]+ 732.30372 233.7
[M-H]- 708.30722 245.2
[M+NH4]+ 727.34832 226.6
[M+K]+ 748.27766 232.4
[M+H-H2O]+ 692.31176 234.7
[M+HCOO]- 754.31270 241.3
[M+CH3COO]- 768.32835 276.2
[M+Na-2H]- 730.28917 236.2
[M]+ 709.31395 244.4
[M]- 709.31505 244.4
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