CID 480720

[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] pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C35H47N3O11S
SMILES
CC(C)(CCOC(=O)N1CCCC1)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/C35H47N3O11S/c1-35(2,13-17-45-34(41)37-14-6-7-15-37)22-38(50(42,43)25-10-11-29-30(19-25)48-23-47-29)20-28(39)27(18-24-8-4-3-5-9-24)36-33(40)49-31-21-46-32-26(31)12-16-44-32/h3-5,8-11,19,26-28,31-32,39H,6-7,12-18,20-23H2,1-2H3,(H,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
NNMSNVDPGUJKSP-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] pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.29315 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.30043 258.0
[M+Na]+ 740.28237 261.0
[M-H]- 716.28587 261.0
[M+NH4]+ 735.32697 261.6
[M+K]+ 756.25631 270.5
[M+H-H2O]+ 700.29041 245.8
[M+HCOO]- 762.29135 262.5
[M+CH3COO]- 776.30700 275.4
[M+Na-2H]- 738.26782 267.4
[M]+ 717.29260 279.0
[M]- 717.29370 279.0
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.