CID 16076943

Schembl12054672

Structural Information

Molecular Formula
C37H49N5O9S
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)C3CCC3)OC4=NC=CC5=C4C=CC(=C5)OC)NC(=O)OC6CCCC6
InChI
InChI=1S/C37H49N5O9S/c1-6-23-20-37(23,34(45)41-52(47,48)27-12-9-13-27)40-31(43)29-19-26(50-32-28-15-14-25(49-5)18-22(28)16-17-38-32)21-42(29)33(44)30(36(2,3)4)39-35(46)51-24-10-7-8-11-24/h6,14-18,23-24,26-27,29-30H,1,7-13,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t23-,26-,29+,30-,37-/m1/s1
InChIKey
PXHCXJJAGVTGSG-SLZZHWICSA-N
Compound name
cyclopentyl 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

15
Patents

739.3251 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33238 255.4
[M+Na]+ 762.31432 247.2
[M-H]- 738.31782 264.1
[M+NH4]+ 757.35892 243.3
[M+K]+ 778.28826 250.8
[M+H-H2O]+ 722.32236 245.2
[M+HCOO]- 784.32330 256.6
[M+CH3COO]- 798.33895 284.5
[M+Na-2H]- 760.29977 256.9
[M]+ 739.32455 267.3
[M]- 739.32565 267.3
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