CID 16077060

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[4-[2-(4-iodophenyl)oxazol-4-yl]phenyl]sulfonyl-isobutyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C36H40IN3O8S
SMILES
CC(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=CC=C(C=C4)C5=COC(=N5)C6=CC=C(C=C6)I
InChI
InChI=1S/C36H40IN3O8S/c1-23(2)19-40(49(43,44)28-14-10-25(11-15-28)31-21-46-34(38-31)26-8-12-27(37)13-9-26)20-32(41)30(18-24-6-4-3-5-7-24)39-36(42)48-33-22-47-35-29(33)16-17-45-35/h3-15,21,23,29-30,32-33,35,41H,16-20,22H2,1-2H3,(H,39,42)/t29-,30-,32+,33-,35+/m0/s1
InChIKey
WKPRLTDXFXWUAR-IXPUCYLVSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[2-(4-iodophenyl)-1,3-oxazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.1581 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.16538 271.2
[M+Na]+ 824.14732 262.6
[M-H]- 800.15082 279.7
[M+NH4]+ 819.19192 265.3
[M+K]+ 840.12126 271.2
[M+H-H2O]+ 784.15536 262.2
[M+HCOO]- 846.15630 274.2
[M+CH3COO]- 860.17195 277.6
[M+Na-2H]- 822.13277 254.1
[M]+ 801.15755 274.2
[M]- 801.15865 274.2
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.