CID 6480341

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

Structural Information

Molecular Formula
C33H43N3O8S
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\C(C)C
InChI
InChI=1S/C33H43N3O8S/c1-20(2)14-26-25-16-23(10-11-27(25)34-31(26)38)45(40,41)36(17-21(3)4)18-29(37)28(15-22-8-6-5-7-9-22)35-33(39)44-30-19-43-32-24(30)12-13-42-32/h5-11,14,16,20-21,24,28-30,32,37H,12-13,15,17-19H2,1-4H3,(H,34,38)(H,35,39)/b26-14-/t24-,28-,29+,30-,32+/m0/s1
InChIKey
SEVBKWJBTFFPMQ-RMTVRWGVSA-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-methylpropyl-[[(3Z)-3-(2-methylpropylidene)-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2771 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.28438 249.0
[M+Na]+ 664.26632 245.5
[M-H]- 640.26982 257.7
[M+NH4]+ 659.31092 251.3
[M+K]+ 680.24026 247.5
[M+H-H2O]+ 624.27436 245.8
[M+HCOO]- 686.27530 252.2
[M+CH3COO]- 700.29095 267.5
[M+Na-2H]- 662.25177 241.7
[M]+ 641.27655 253.3
[M]- 641.27765 253.3
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.