CID 16077052

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

Structural Information

Molecular Formula
C38H45N3O9S
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=C(C=C4)C5=COC(=N5)COCC6=CC=CC=C6
InChI
InChI=1S/C38H45N3O9S/c1-26(2)20-41(21-34(42)32(19-27-9-5-3-6-10-27)40-38(43)50-35-24-49-37-31(35)17-18-47-37)51(44,45)30-15-13-29(14-16-30)33-23-48-36(39-33)25-46-22-28-11-7-4-8-12-28/h3-16,23,26,31-32,34-35,37,42H,17-22,24-25H2,1-2H3,(H,40,43)/t31-,32-,34+,35-,37+/m0/s1
InChIKey
LPPFJQBOSSIDOQ-YJFBJVGSSA-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-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.28766 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29494 258.0
[M+Na]+ 742.27688 253.9
[M-H]- 718.28038 274.0
[M+NH4]+ 737.32148 254.7
[M+K]+ 758.25082 258.5
[M+H-H2O]+ 702.28492 252.6
[M+HCOO]- 764.28586 265.6
[M+CH3COO]- 778.30151 278.5
[M+Na-2H]- 740.26233 252.8
[M]+ 719.28711 266.0
[M]- 719.28821 266.0
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.