CID 480442

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

Structural Information

Molecular Formula
C34H47N3O11S
SMILES
CC(C)OC(=O)NCCC(C)(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/C34H47N3O11S/c1-22(2)47-32(39)35-14-13-34(3,4)20-37(49(41,42)24-10-11-28-29(17-24)46-21-45-28)18-27(38)26(16-23-8-6-5-7-9-23)36-33(40)48-30-19-44-31-25(30)12-15-43-31/h5-11,17,22,25-27,30-31,38H,12-16,18-21H2,1-4H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
QPPMQGUJPFSOME-JIPUOCAHSA-N
Compound name
propan-2-yl N-[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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.29315 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.30043 263.0
[M+Na]+ 728.28237 265.6
[M-H]- 704.28587 267.0
[M+NH4]+ 723.32697 267.1
[M+K]+ 744.25631 273.1
[M+H-H2O]+ 688.29041 251.6
[M+HCOO]- 750.29135 267.9
[M+CH3COO]- 764.30700 280.0
[M+Na-2H]- 726.26782 280.6
[M]+ 705.29260 289.7
[M]- 705.29370 289.7
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.