CID 480737

[6-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethyl-hexyl] morpholine-4-carboxylate

Structural Information

Molecular Formula
C37H51N3O12S
SMILES
CC(C)(CCCCOC(=O)N1CCOCC1)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/C37H51N3O12S/c1-37(2,13-6-7-16-48-36(43)39-14-18-46-19-15-39)24-40(53(44,45)27-10-11-31-32(21-27)51-25-50-31)22-30(41)29(20-26-8-4-3-5-9-26)38-35(42)52-33-23-49-34-28(33)12-17-47-34/h3-5,8-11,21,28-30,33-34,41H,6-7,12-20,22-25H2,1-2H3,(H,38,42)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
LWWUJMSNLXUXQU-VTHVVLAZSA-N
Compound name
[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]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl] morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.31934 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.32662 269.5
[M+Na]+ 784.30856 270.6
[M-H]- 760.31206 270.9
[M+NH4]+ 779.35316 272.2
[M+K]+ 800.28250 278.1
[M+H-H2O]+ 744.31660 258.9
[M+HCOO]- 806.31754 272.9
[M+CH3COO]- 820.33319 284.7
[M+Na-2H]- 782.29401 282.8
[M]+ 761.31879 290.5
[M]- 761.31989 290.5
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.