CID 16073984

[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]benzofuran-3-yl]methyl acetate

Structural Information

Molecular Formula
C32H40N2O10S
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=CC5=C(C=C4)OC=C5COC(=O)C
InChI
InChI=1S/C32H40N2O10S/c1-20(2)15-34(45(38,39)24-9-10-29-26(14-24)23(18-42-29)17-41-21(3)35)16-28(36)27(13-22-7-5-4-6-8-22)33-32(37)44-30-19-43-31-25(30)11-12-40-31/h4-10,14,18,20,25,27-28,30-31,36H,11-13,15-17,19H2,1-3H3,(H,33,37)/t25-,27-,28+,30-,31+/m0/s1
InChIKey
LOTURCQOAVUUHB-OSXRZYMSSA-N
Compound name
[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.24036 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.24764 248.6
[M+Na]+ 667.22958 246.4
[M-H]- 643.23308 261.0
[M+NH4]+ 662.27418 251.2
[M+K]+ 683.20352 252.0
[M+H-H2O]+ 627.23762 245.9
[M+HCOO]- 689.23856 256.8
[M+CH3COO]- 703.25421 267.2
[M+Na-2H]- 665.21503 245.2
[M]+ 644.23981 259.7
[M]- 644.24091 259.7
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.