CID 16073970

[(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-[3-(morpholinomethyl)benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C34H45N3O9S
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=CC5=C(C=C4)OC=C5CN6CCOCC6
InChI
InChI=1S/C34H45N3O9S/c1-23(2)18-37(47(40,41)26-8-9-31-28(17-26)25(21-44-31)19-36-11-14-42-15-12-36)20-30(38)29(16-24-6-4-3-5-7-24)35-34(39)46-32-22-45-33-27(32)10-13-43-33/h3-9,17,21,23,27,29-30,32-33,38H,10-16,18-20,22H2,1-2H3,(H,35,39)/t27-,29-,30+,32-,33+/m0/s1
InChIKey
NDFJOJYBBKMZPM-WVURNOBDSA-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-[[3-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.28766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.29494 246.2
[M+Na]+ 694.27688 242.6
[M-H]- 670.28038 260.0
[M+NH4]+ 689.32148 244.9
[M+K]+ 710.25082 248.2
[M+H-H2O]+ 654.28492 243.2
[M+HCOO]- 716.28586 250.0
[M+CH3COO]- 730.30151 271.4
[M+Na-2H]- 692.26233 241.8
[M]+ 671.28711 252.6
[M]- 671.28821 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.