CID 480392

Schembl12709808

Structural Information

Molecular Formula
C31H43N3O8S
SMILES
CC(=O)CCC(C)(C)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=CC(=C4)N
InChI
InChI=1S/C31H43N3O8S/c1-21(35)12-14-31(2,3)20-34(43(38,39)24-11-7-10-23(32)17-24)18-27(36)26(16-22-8-5-4-6-9-22)33-30(37)42-28-19-41-29-25(28)13-15-40-29/h4-11,17,25-29,36H,12-16,18-20,32H2,1-3H3,(H,33,37)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
XMSGYDDKCXZJEE-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

617.2771 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.28438 243.3
[M+Na]+ 640.26632 238.9
[M-H]- 616.26982 252.1
[M+NH4]+ 635.31092 244.7
[M+K]+ 656.24026 241.7
[M+H-H2O]+ 600.27436 237.2
[M+HCOO]- 662.27530 250.2
[M+CH3COO]- 676.29095 266.1
[M+Na-2H]- 638.25177 241.3
[M]+ 617.27655 247.6
[M]- 617.27765 247.6
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