CID 15956080

[(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-(5-methoxy-3-methyl-2-oxo-indolin-3-yl)amino]propyl]carbamate

Structural Information

Molecular Formula
C31H41N3O7
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)C4(C5=C(C=CC(=C5)OC)NC4=O)C
InChI
InChI=1S/C31H41N3O7/c1-19(2)16-34(31(3)23-15-21(38-4)10-11-24(23)32-29(31)36)17-26(35)25(14-20-8-6-5-7-9-20)33-30(37)41-27-18-40-28-22(27)12-13-39-28/h5-11,15,19,22,25-28,35H,12-14,16-18H2,1-4H3,(H,32,36)(H,33,37)/t22-,25-,26+,27-,28+,31?/m0/s1
InChIKey
JTWDROYVKFPRKK-ONDWPURDSA-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-[(5-methoxy-3-methyl-2-oxo-1H-indol-3-yl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.29443 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.30171 233.8
[M+Na]+ 590.28365 231.9
[M-H]- 566.28715 242.8
[M+NH4]+ 585.32825 240.4
[M+K]+ 606.25759 233.1
[M+H-H2O]+ 550.29169 228.1
[M+HCOO]- 612.29263 243.4
[M+CH3COO]- 626.30828 256.8
[M+Na-2H]- 588.26910 226.5
[M]+ 567.29388 236.5
[M]- 567.29498 236.5
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.