CID 480324

Schembl1600920

Structural Information

Molecular Formula
C31H39N3O9S
SMILES
CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C31H39N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-12,14-15,17-20H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
YVMJWARJQIXCTK-KTJDEMTHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

629.2407 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.24798 249.3
[M+Na]+ 652.22992 250.8
[M-H]- 628.23342 258.1
[M+NH4]+ 647.27452 250.7
[M+K]+ 668.20386 251.6
[M+H-H2O]+ 612.23796 239.8
[M+HCOO]- 674.23890 252.2
[M+CH3COO]- 688.25455 266.5
[M+Na-2H]- 650.21537 247.8
[M]+ 629.24015 251.2
[M]- 629.24125 251.2
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