CID 480522

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[d]1,3-dioxolan-5-ylsulfonyl)[2,2-dimethyl-4-(morpholin-4-ylcarbonylamino)butyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H48N4O11S
SMILES
CC(C)(CCNC(=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/C35H48N4O11S/c1-35(2,11-12-36-33(41)38-13-16-45-17-14-38)22-39(51(43,44)25-8-9-29-30(19-25)49-23-48-29)20-28(40)27(18-24-6-4-3-5-7-24)37-34(42)50-31-21-47-32-26(31)10-15-46-32/h3-9,19,26-28,31-32,40H,10-18,20-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
CIXSMSRGHXWMLU-OLNQLETPSA-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-[2,2-dimethyl-4-(morpholine-4-carbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.304 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.31128 267.8
[M+Na]+ 755.29322 268.7
[M-H]- 731.29672 268.9
[M+NH4]+ 750.33782 270.6
[M+K]+ 771.26716 277.8
[M+H-H2O]+ 715.30126 257.1
[M+HCOO]- 777.30220 271.3
[M+CH3COO]- 791.31785 274.2
[M+Na-2H]- 753.27867 282.8
[M]+ 732.30345 290.9
[M]- 732.30455 290.9
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.