CID 16076945

Schembl12055106

Structural Information

Molecular Formula
C37H51N5O9S
SMILES
CCC(C)(C)OC(=O)N[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)C3CCC3)OC4=NC=CC5=C4C=CC(=C5)OC)C(C)(C)C
InChI
InChI=1S/C37H51N5O9S/c1-9-23-20-37(23,33(45)41-52(47,48)26-12-11-13-26)40-30(43)28-19-25(50-31-27-15-14-24(49-8)18-22(27)16-17-38-31)21-42(28)32(44)29(35(3,4)5)39-34(46)51-36(6,7)10-2/h9,14-18,23,25-26,28-29H,1,10-13,19-21H2,2-8H3,(H,39,46)(H,40,43)(H,41,45)/t23-,25-,28+,29-,37-/m1/s1
InChIKey
WWXDWSDJXUKTOP-VDJQLCBZSA-N
Compound name
2-methylbutan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

741.34076 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.34804 265.3
[M+Na]+ 764.32998 257.9
[M-H]- 740.33348 270.9
[M+NH4]+ 759.37458 251.8
[M+K]+ 780.30392 261.5
[M+H-H2O]+ 724.33802 253.8
[M+HCOO]- 786.33896 265.4
[M+CH3COO]- 800.35461 287.6
[M+Na-2H]- 762.31543 257.6
[M]+ 741.34021 280.2
[M]- 741.34131 280.2
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