CID 480721

[4-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethyl-butyl] morpholine-4-carboxylate

Structural Information

Molecular Formula
C35H47N3O12S
SMILES
CC(C)(CCOC(=O)N1CCOCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H47N3O12S/c1-35(2,11-15-46-34(41)37-12-16-44-17-13-37)22-38(51(42,43)25-8-9-29-30(19-25)49-23-48-29)20-28(39)27(18-24-6-4-3-5-7-24)36-33(40)50-31-21-47-32-26(31)10-14-45-32/h3-9,19,26-28,31-32,39H,10-18,20-23H2,1-2H3,(H,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
IHNXXEMCUYDJHG-OLNQLETPSA-N
Compound name
[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethylbutyl] morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.29528 264.3
[M+Na]+ 756.27722 265.4
[M-H]- 732.28072 265.7
[M+NH4]+ 751.32182 267.0
[M+K]+ 772.25116 273.2
[M+H-H2O]+ 716.28526 253.9
[M+HCOO]- 778.28620 267.9
[M+CH3COO]- 792.30185 279.7
[M+Na-2H]- 754.26267 277.4
[M]+ 733.28745 285.2
[M]- 733.28855 285.2
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.