CID 480736

[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] pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C37H51N3O11S
SMILES
CC(C)(CCCCOC(=O)N1CCCC1)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/C37H51N3O11S/c1-37(2,15-6-9-18-47-36(43)39-16-7-8-17-39)24-40(52(44,45)27-12-13-31-32(21-27)50-25-49-31)22-30(41)29(20-26-10-4-3-5-11-26)38-35(42)51-33-23-48-34-28(33)14-19-46-34/h3-5,10-13,21,28-30,33-34,41H,6-9,14-20,22-25H2,1-2H3,(H,38,42)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
GCKFLZVHMLOXBP-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] pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3244 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.33168 263.3
[M+Na]+ 768.31362 266.3
[M-H]- 744.31712 266.3
[M+NH4]+ 763.35822 266.8
[M+K]+ 784.28756 275.5
[M+H-H2O]+ 728.32166 250.9
[M+HCOO]- 790.32260 267.6
[M+CH3COO]- 804.33825 280.4
[M+Na-2H]- 766.29907 272.8
[M]+ 745.32385 284.4
[M]- 745.32495 284.4
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.