CID 16073973

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

Structural Information

Molecular Formula
C34H46N2O9S2
SMILES
CCCCS(=O)CC1=COC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C34H46N2O9S2/c1-4-5-15-46(39)22-25-20-43-31-12-11-26(17-28(25)31)47(40,41)36(18-23(2)3)19-30(37)29(16-24-9-7-6-8-10-24)35-34(38)45-32-21-44-33-27(32)13-14-42-33/h6-12,17,20,23,27,29-30,32-33,37H,4-5,13-16,18-19,21-22H2,1-3H3,(H,35,38)/t27-,29-,30+,32-,33+,46?/m0/s1
InChIKey
KFCXVTHLFVOJSA-IOIMWEONSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(butylsulfinylmethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.26447 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.27175 261.7
[M+Na]+ 713.25369 259.2
[M-H]- 689.25719 272.8
[M+NH4]+ 708.29829 263.2
[M+K]+ 729.22763 263.0
[M+H-H2O]+ 673.26173 259.9
[M+HCOO]- 735.26267 264.9
[M+CH3COO]- 749.27832 273.3
[M+Na-2H]- 711.23914 258.3
[M]+ 690.26392 273.3
[M]- 690.26502 273.3
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.