CID 509598

Methyl 2-[[6-[[(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]-1,3-benzothiazol-2-yl]amino]acetate

Structural Information

Molecular Formula
C31H40N4O9S2
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)N=C(S5)NCC(=O)OC
InChI
InChI=1S/C31H40N4O9S2/c1-19(2)16-35(46(39,40)21-9-10-23-27(14-21)45-30(33-23)32-15-28(37)41-3)17-25(36)24(13-20-7-5-4-6-8-20)34-31(38)44-26-18-43-29-22(26)11-12-42-29/h4-10,14,19,22,24-26,29,36H,11-13,15-18H2,1-3H3,(H,32,33)(H,34,38)/t22-,24-,25+,26-,29+/m0/s1
InChIKey
WOEPLUFQTHKVSM-DIQJCLFTSA-N
Compound name
methyl 2-[[6-[[(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]-1,3-benzothiazol-2-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2237 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.23098 249.2
[M+Na]+ 699.21292 246.4
[M-H]- 675.21642 259.0
[M+NH4]+ 694.25752 250.8
[M+K]+ 715.18686 250.4
[M+H-H2O]+ 659.22096 246.3
[M+HCOO]- 721.22190 253.9
[M+CH3COO]- 735.23755 272.0
[M+Na-2H]- 697.19837 248.8
[M]+ 676.22315 259.4
[M]- 676.22425 259.4
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.