CID 480688

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[3-({7-[((3r)oxolan-3-yloxy)carbonylamino]-2,2-dimethylheptyl}(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)amino)(1s,2r)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C38H53N3O12S
SMILES
CC(C)(CCCCCNC(=O)O[C@@H]1CCOC1)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/C38H53N3O12S/c1-38(2,15-7-4-8-16-39-36(43)52-27-13-17-47-22-27)24-41(54(45,46)28-11-12-32-33(20-28)51-25-50-32)21-31(42)30(19-26-9-5-3-6-10-26)40-37(44)53-34-23-49-35-29(34)14-18-48-35/h3,5-6,9-12,20,27,29-31,34-35,42H,4,7-8,13-19,21-25H2,1-2H3,(H,39,43)(H,40,44)/t27-,29+,30+,31-,34+,35-/m1/s1
InChIKey
ACKGKWDKVVKMMR-JTQSUJHSSA-N
Compound name
[(3R)-oxolan-3-yl] N-[7-[[(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]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.335 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.34228 277.3
[M+Na]+ 798.32422 279.0
[M-H]- 774.32772 281.5
[M+NH4]+ 793.36882 281.2
[M+K]+ 814.29816 292.0
[M+H-H2O]+ 758.33226 267.2
[M+HCOO]- 820.33320 281.6
[M+CH3COO]- 834.34885 284.2
[M+Na-2H]- 796.30967 291.5
[M]+ 775.33445 300.1
[M]- 775.33555 300.1
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.