CID 480476

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-({2,2-dimethyl-6-[(methylethoxy) carbonylamino]hexyl}{[3-(methylamino)phenyl]sulfonyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C36H54N4O9S
SMILES
CC(C)OC(=O)NCCCCC(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=CC=CC(=C4)NC
InChI
InChI=1S/C36H54N4O9S/c1-25(2)48-34(42)38-18-10-9-17-36(3,4)24-40(50(44,45)28-15-11-14-27(21-28)37-5)22-31(41)30(20-26-12-7-6-8-13-26)39-35(43)49-32-23-47-33-29(32)16-19-46-33/h6-8,11-15,21,25,29-33,37,41H,9-10,16-20,22-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30-,31+,32-,33+/m0/s1
InChIKey
YIQZCTVVJQVDFJ-NKVOBILMSA-N
Compound name
propan-2-yl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.36115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.36843 265.2
[M+Na]+ 741.35037 256.7
[M-H]- 717.35387 273.2
[M+NH4]+ 736.39497 262.2
[M+K]+ 757.32431 261.3
[M+H-H2O]+ 701.35841 258.3
[M+HCOO]- 763.35935 271.2
[M+CH3COO]- 777.37500 287.1
[M+Na-2H]- 739.33582 289.2
[M]+ 718.36060 297.7
[M]- 718.36170 297.7
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.