CID 480551

[(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-[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H51N3O10S
SMILES
CC(C)(C)C(=O)NCCCC(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/c1-35(2,3)33(41)37-16-9-15-36(4,5)22-39(50(43,44)25-12-13-29-30(19-25)48-23-47-29)20-28(40)27(18-24-10-7-6-8-11-24)38-34(42)49-31-21-46-32-26(31)14-17-45-32/h6-8,10-13,19,26-28,31-32,40H,9,14-18,20-23H2,1-5H3,(H,37,41)(H,38,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
LTOWODDTUZYWRL-OLNQLETPSA-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-[5-(2,2-dimethylpropanoylamino)-2,2-dimethylpentyl]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 265.4
[M+Na]+ 740.31872 269.2
[M-H]- 716.32222 269.4
[M+NH4]+ 735.36332 269.6
[M+K]+ 756.29266 275.5
[M+H-H2O]+ 700.32676 253.8
[M+HCOO]- 762.32770 270.4
[M+CH3COO]- 776.34335 282.5
[M+Na-2H]- 738.30417 282.5
[M]+ 717.32895 291.2
[M]- 717.33005 291.2
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.