CID 480577

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

Structural Information

Molecular Formula
C35H47N3O10S
SMILES
CC(C)(CCCNC(=O)C1CC1)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/C35H47N3O10S/c1-35(2,14-6-15-36-32(40)24-9-10-24)21-38(49(42,43)25-11-12-29-30(18-25)47-22-46-29)19-28(39)27(17-23-7-4-3-5-8-23)37-34(41)48-31-20-45-33-26(31)13-16-44-33/h3-5,7-8,11-12,18,24,26-28,31,33,39H,6,9-10,13-17,19-22H2,1-2H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
FHWMMCIBIOEHMH-BORWLFOTSA-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-[5-(cyclopropanecarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2982 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30548 251.2
[M+Na]+ 724.28742 256.8
[M-H]- 700.29092 255.0
[M+NH4]+ 719.33202 255.8
[M+K]+ 740.26136 232.6
[M+H-H2O]+ 684.29546 231.5
[M+HCOO]- 746.29640 256.9
[M+CH3COO]- 760.31205 277.7
[M+Na-2H]- 722.27287 269.3
[M]+ 701.29765 275.8
[M]- 701.29875 275.8
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.