CID 6480337

[(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-[(5-methyl-2-furyl)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H41N3O9S
SMILES
CC1=CC=C(O1)/C=C\2/C3=C(C=CC(=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C)NC2=O
InChI
InChI=1S/C35H41N3O9S/c1-21(2)18-38(48(42,43)25-11-12-29-27(17-25)28(33(40)36-29)16-24-10-9-22(3)46-24)19-31(39)30(15-23-7-5-4-6-8-23)37-35(41)47-32-20-45-34-26(32)13-14-44-34/h4-12,16-17,21,26,30-32,34,39H,13-15,18-20H2,1-3H3,(H,36,40)(H,37,41)/b28-16-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
GAQNVOGYVQZMRX-YMDXMGKCSA-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-[[(3Z)-3-[(5-methylfuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.25635 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.26363 252.0
[M+Na]+ 702.24557 249.6
[M-H]- 678.24907 265.9
[M+NH4]+ 697.29017 253.4
[M+K]+ 718.21951 253.5
[M+H-H2O]+ 662.25361 251.6
[M+HCOO]- 724.25455 257.4
[M+CH3COO]- 738.27020 272.1
[M+Na-2H]- 700.23102 261.8
[M]+ 679.25580 258.6
[M]- 679.25690 258.6
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.