CID 480645

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

Structural Information

Molecular Formula
C38H55N3O11S
SMILES
CCCCOC(=O)NCCCCCC(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/C38H55N3O11S/c1-4-5-19-48-36(43)39-18-11-7-10-17-38(2,3)25-41(53(45,46)28-14-15-32-33(22-28)51-26-50-32)23-31(42)30(21-27-12-8-6-9-13-27)40-37(44)52-34-24-49-35-29(34)16-20-47-35/h6,8-9,12-15,22,29-31,34-35,42H,4-5,7,10-11,16-21,23-26H2,1-3H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
AKKZXGBNHKRCJH-DDRLJDNISA-N
Compound name
butyl 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

761.3557 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.36298 275.0
[M+Na]+ 784.34492 277.8
[M-H]- 760.34842 278.3
[M+NH4]+ 779.38952 278.8
[M+K]+ 800.31886 284.9
[M+H-H2O]+ 744.35296 263.5
[M+HCOO]- 806.35390 279.4
[M+CH3COO]- 820.36955 289.3
[M+Na-2H]- 782.33037 291.9
[M]+ 761.35515 299.6
[M]- 761.35625 299.6
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.