CID 16073993

[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]-1,2-benzoxazol-3-yl]methyl acetate

Structural Information

Molecular Formula
C31H39N3O10S
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)ON=C5COC(=O)C
InChI
InChI=1S/C31H39N3O10S/c1-19(2)15-34(45(38,39)22-9-10-28-24(14-22)26(33-44-28)17-41-20(3)35)16-27(36)25(13-21-7-5-4-6-8-21)32-31(37)43-29-18-42-30-23(29)11-12-40-30/h4-10,14,19,23,25,27,29-30,36H,11-13,15-18H2,1-3H3,(H,32,37)/t23-,25-,27+,29-,30+/m0/s1
InChIKey
VCMRCLSEYHQZEM-YFIPQVRISA-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]-1,2-benzoxazol-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2356 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.24288 245.7
[M+Na]+ 668.22482 243.8
[M-H]- 644.22832 257.3
[M+NH4]+ 663.26942 247.0
[M+K]+ 684.19876 249.5
[M+H-H2O]+ 628.23286 242.4
[M+HCOO]- 690.23380 253.2
[M+CH3COO]- 704.24945 267.0
[M+Na-2H]- 666.21027 242.6
[M]+ 645.23505 256.9
[M]- 645.23615 256.9
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.