CID 480556

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-5-(2-thienylcarbonylamino)pentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C36H45N3O10S2
SMILES
CC(C)(CCCNC(=O)C1=CC=CS1)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/C36H45N3O10S2/c1-36(2,14-7-15-37-33(41)32-10-6-17-50-32)22-39(51(43,44)25-11-12-29-30(19-25)48-23-47-29)20-28(40)27(18-24-8-4-3-5-9-24)38-35(42)49-31-21-46-34-26(31)13-16-45-34/h3-6,8-12,17,19,26-28,31,34,40H,7,13-16,18,20-23H2,1-2H3,(H,37,41)(H,38,42)/t26-,27-,28+,31-,34+/m0/s1
InChIKey
IOEBZRLEWQOREF-BTEUVUPRSA-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-5-(thiophene-2-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.25464 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.26192 268.4
[M+Na]+ 766.24386 274.7
[M-H]- 742.24736 274.4
[M+NH4]+ 761.28846 274.2
[M+K]+ 782.21780 284.0
[M+H-H2O]+ 726.25190 257.5
[M+HCOO]- 788.25284 274.8
[M+CH3COO]- 802.26849 280.4
[M+Na-2H]- 764.22931 282.2
[M]+ 743.25409 300.0
[M]- 743.25519 300.0
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.