CID 16729950

Schembl13537996

Structural Information

Molecular Formula
C40H54N3O12PS
SMILES
C[C@@H](C(=O)OC(C)C)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)OC5=CC=CC=C5
InChI
InChI=1S/C40H54N3O12PS/c1-27(2)23-43(24-36(44)35(22-30-12-8-6-9-13-30)41-40(46)54-37-25-51-39-34(37)20-21-50-39)57(48,49)33-18-16-31(17-19-33)52-26-56(47,55-32-14-10-7-11-15-32)42-29(5)38(45)53-28(3)4/h6-19,27-29,34-37,39,44H,20-26H2,1-5H3,(H,41,46)(H,42,47)/t29-,34-,35-,36+,37-,39+,56?/m0/s1
InChIKey
SQMWUFKDXWOCGA-RBZHCCEGSA-N
Compound name
propan-2-yl (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-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

831.3166 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.32388 276.3
[M+Na]+ 854.30582 282.2
[M-H]- 830.30932 283.8
[M+NH4]+ 849.35042 281.6
[M+K]+ 870.27976 279.6
[M+H-H2O]+ 814.31386 259.0
[M+HCOO]- 876.31480 282.2
[M+CH3COO]- 890.33045 302.4
[M+Na-2H]- 852.29127 297.2
[M]+ 831.31605 309.4
[M]- 831.31715 309.4
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

patents stripe