CID 15956086

[(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[5,6-dihydro-2h-azepine-7,3'-indoline]-1-yl)propyl]carbamate

Structural Information

Molecular Formula
C30H35N3O6
SMILES
C1CC2(C3=CC=CC=C3NC2=O)N(CC=C1)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/C30H35N3O6/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/h1-6,8-12,21,24-27,34H,7,13-19H2,(H,31,35)(H,32,36)/t21-,24-,25+,26-,27+,30?/m0/s1
InChIKey
QKSUKTASTXUREP-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-3,7'-5,6-dihydro-2H-azepine]-1'-yl)-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.25256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.25984 223.2
[M+Na]+ 556.24178 222.7
[M-H]- 532.24528 233.2
[M+NH4]+ 551.28638 229.3
[M+K]+ 572.21572 222.7
[M+H-H2O]+ 516.24982 215.6
[M+HCOO]- 578.25076 230.1
[M+CH3COO]- 592.26641 227.4
[M+Na-2H]- 554.22723 216.6
[M]+ 533.25201 217.1
[M]- 533.25311 217.1
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.