CID 480662

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[4-[[2-(methanesulfonamido)acetyl]amino]-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H46N4O12S2
SMILES
CC(C)(CCNC(=O)CNS(=O)(=O)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)OCO5
InChI
InChI=1S/C33H46N4O12S2/c1-33(2,12-13-34-30(39)17-35-50(3,41)42)20-37(51(43,44)23-9-10-27-28(16-23)48-21-47-27)18-26(38)25(15-22-7-5-4-6-8-22)36-32(40)49-29-19-46-31-24(29)11-14-45-31/h4-10,16,24-26,29,31,35,38H,11-15,17-21H2,1-3H3,(H,34,39)(H,36,40)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
VPVRUFRJDIBRKS-DJTBQIKZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[[2-(methanesulfonamido)acetyl]amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.2554 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.26268 265.7
[M+Na]+ 777.24462 270.0
[M-H]- 753.24812 270.0
[M+NH4]+ 772.28922 270.5
[M+K]+ 793.21856 276.9
[M+H-H2O]+ 737.25266 255.4
[M+HCOO]- 799.25360 271.2
[M+CH3COO]- 813.26925 286.4
[M+Na-2H]- 775.23007 283.9
[M]+ 754.25485 295.3
[M]- 754.25595 295.3
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.