CID 480311

Schembl12709193

Structural Information

Molecular Formula
C31H41N3O8S
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=CC=C(C=C4)OC
InChI
InChI=1S/C31H41N3O8S/c1-31(2,15-7-16-32)21-34(43(37,38)24-12-10-23(39-3)11-13-24)19-27(35)26(18-22-8-5-4-6-9-22)33-30(36)42-28-20-41-29-25(28)14-17-40-29/h4-6,8-13,25-29,35H,7,14-15,17-21H2,1-3H3,(H,33,36)/t25-,26+,27-,28-,29+/m1/s1
InChIKey
JGMOZAUOIWYFEU-FOECPVOOSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

615.2614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.26868 253.5
[M+Na]+ 638.25062 254.2
[M-H]- 614.25412 260.6
[M+NH4]+ 633.29522 255.3
[M+K]+ 654.22456 253.4
[M+H-H2O]+ 598.25866 240.3
[M+HCOO]- 660.25960 258.2
[M+CH3COO]- 674.27525 265.4
[M+Na-2H]- 636.23607 250.7
[M]+ 615.26085 254.2
[M]- 615.26195 254.2
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