CID 6480342

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[(3z)-3-(2-furylmethylene)-2-oxo-indolin-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H39N3O9S
SMILES
CC(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\5=C(C=C4)NC(=O)/C5=C\C6=CC=CO6
InChI
InChI=1S/C34H39N3O9S/c1-21(2)18-37(47(41,42)24-10-11-28-26(17-24)27(32(39)35-28)16-23-9-6-13-43-23)19-30(38)29(15-22-7-4-3-5-8-22)36-34(40)46-31-20-45-33-25(31)12-14-44-33/h3-11,13,16-17,21,25,29-31,33,38H,12,14-15,18-20H2,1-2H3,(H,35,39)(H,36,40)/b27-16-/t25-,29-,30+,31-,33+/m0/s1
InChIKey
VSSDEKDLJYOROO-NCTRJHIISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.2407 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.24798 246.7
[M+Na]+ 688.22992 244.1
[M-H]- 664.23342 260.4
[M+NH4]+ 683.27452 248.4
[M+K]+ 704.20386 248.0
[M+H-H2O]+ 648.23796 246.1
[M+HCOO]- 710.23890 252.5
[M+CH3COO]- 724.25455 268.0
[M+Na-2H]- 686.21537 258.6
[M]+ 665.24015 252.6
[M]- 665.24125 252.6
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

No patent data available for this compound.