CID 15956087

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-(2'-oxospiro[azepane-2,3'-indoline]-1-yl)propyl]carbamate

Structural Information

Molecular Formula
C30H37N3O6
SMILES
C1CCC2(C3=CC=CC=C3NC2=O)N(CC1)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O
InChI
InChI=1S/C30H37N3O6/c34-25(18-33-15-8-2-7-14-30(33)22-11-5-6-12-23(22)31-28(30)35)24(17-20-9-3-1-4-10-20)32-29(36)39-26-19-38-27-21(26)13-16-37-27/h1,3-6,9-12,21,24-27,34H,2,7-8,13-19H2,(H,31,35)(H,32,36)/t21-,24-,25+,26-,27+,30?/m0/s1
InChIKey
LHXRHHQWXUVZEO-TZFCQGSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-azepane]-1'-yl)-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.26825 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.27553 223.7
[M+Na]+ 558.25747 222.2
[M-H]- 534.26097 233.1
[M+NH4]+ 553.30207 229.6
[M+K]+ 574.23141 222.2
[M+H-H2O]+ 518.26551 216.0
[M+HCOO]- 580.26645 229.2
[M+CH3COO]- 594.28210 227.3
[M+Na-2H]- 556.24292 216.2
[M]+ 535.26770 216.3
[M]- 535.26880 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.