CID 480618

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(2-methylpropanoylamino)hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H51N3O10S
SMILES
CC(C)C(=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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H51N3O10S/c1-24(2)33(41)37-16-9-8-15-36(3,4)22-39(50(43,44)26-12-13-30-31(19-26)48-23-47-30)20-29(40)28(18-25-10-6-5-7-11-25)38-35(42)49-32-21-46-34-27(32)14-17-45-34/h5-7,10-13,19,24,27-29,32,34,40H,8-9,14-18,20-23H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
VJCPTWRBLYHSPI-NKXYWIOLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(2-methylpropanoylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.3295 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.33678 266.8
[M+Na]+ 740.31872 269.8
[M-H]- 716.32222 271.0
[M+NH4]+ 735.36332 271.0
[M+K]+ 756.29266 276.9
[M+H-H2O]+ 700.32676 255.2
[M+HCOO]- 762.32770 271.8
[M+CH3COO]- 776.34335 283.5
[M+Na-2H]- 738.30417 284.8
[M]+ 717.32895 294.5
[M]- 717.33005 294.5
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.