CID 16729952

(2s)-2-[[[4-[[(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]phenoxy]methyl-hydroxy-phosphoryl]amino]propanoic acid

Structural Information

Molecular Formula
C31H44N3O12PS
SMILES
C[C@@H](C(=O)O)NP(=O)(COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O
InChI
InChI=1S/C31H44N3O12PS/c1-20(2)16-34(48(41,42)24-11-9-23(10-12-24)45-19-47(39,40)33-21(3)29(36)37)17-27(35)26(15-22-7-5-4-6-8-22)32-31(38)46-28-18-44-30-25(28)13-14-43-30/h4-12,20-21,25-28,30,35H,13-19H2,1-3H3,(H,32,38)(H,36,37)(H2,33,39,40)/t21-,25-,26-,27+,28-,30+/m0/s1
InChIKey
CRIQHIVXHQNGBP-IQEQWHAESA-N
Compound name
(2S)-2-[[[4-[[(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]phenoxy]methyl-hydroxyphosphoryl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.23834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.24562 252.9
[M+Na]+ 736.22756 257.3
[M-H]- 712.23106 258.1
[M+NH4]+ 731.27216 257.2
[M+K]+ 752.20150 257.8
[M+H-H2O]+ 696.23560 237.3
[M+HCOO]- 758.23654 258.3
[M+CH3COO]- 772.25219 279.4
[M+Na-2H]- 734.21301 272.5
[M]+ 713.23779 278.9
[M]- 713.23889 278.9
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.