CID 16076954

Schembl12055256

Structural Information

Molecular Formula
C43H53N5O9S
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=C(C=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H53N5O9S/c1-9-28-24-43(28,39(51)47-58(53,54)32-19-20-32)46-37(49)35-23-31(25-48(35)38(50)36(41(2,3)4)45-40(52)57-42(5,6)7)56-30-21-33(26-13-11-10-12-14-26)44-34(22-30)27-15-17-29(55-8)18-16-27/h9-18,21-22,28,31-32,35-36H,1,19-20,23-25H2,2-8H3,(H,45,52)(H,46,49)(H,47,51)/t28-,31-,35+,36-,43-/m1/s1
InChIKey
XCEYTUSNFWDOIW-CLBRWHSJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)-6-phenylpyridin-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

14
Patents

815.3564 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.36368 237.9
[M+Na]+ 838.34562 250.7
[M-H]- 814.34912 241.5
[M+NH4]+ 833.39022 243.2
[M+K]+ 854.31956 235.8
[M+H-H2O]+ 798.35366 247.3
[M+HCOO]- 860.35460 244.8
[M+CH3COO]- 874.37025 292.5
[M+Na-2H]- 836.33107 259.0
[M]+ 815.35585 265.7
[M]- 815.35695 265.7
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