CID 16729742

Isopropyl (2s)-2-[[[4-[(2s,3r)-2-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methyl-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C41H56N3O13PS
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(COC1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OC5=CC=CC=C5
InChI
InChI=1S/C41H56N3O13PS/c1-27(2)23-44(59(49,50)34-18-16-31(51-6)17-19-34)24-37(45)36(42-41(47)56-38-25-53-40-35(38)20-21-52-40)22-30-12-14-32(15-13-30)54-26-58(48,57-33-10-8-7-9-11-33)43-29(5)39(46)55-28(3)4/h7-19,27-29,35-38,40,45H,20-26H2,1-6H3,(H,42,47)(H,43,48)/t29-,35-,36-,37+,38-,40+,58?/m0/s1
InChIKey
FPVNQNWJDRQVNZ-WLTYVKJWSA-N
Compound name
propan-2-yl (2S)-2-[[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.32715 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.33443 281.1
[M+Na]+ 884.31637 286.9
[M-H]- 860.31987 288.9
[M+NH4]+ 879.36097 286.4
[M+K]+ 900.29031 283.9
[M+H-H2O]+ 844.32441 264.2
[M+HCOO]- 906.32535 286.9
[M+CH3COO]- 920.34100 308.4
[M+Na-2H]- 882.30182 302.6
[M]+ 861.32660 313.6
[M]- 861.32770 313.6
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.