CID 16729746

Ethyl (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-benzyloxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C41H56N3O13PS
SMILES
CCOC(=O)[C@H](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)OCC5=CC=CC=C5
InChI
InChI=1S/C41H56N3O13PS/c1-6-52-39(46)29(4)43-58(48,56-25-31-10-8-7-9-11-31)27-55-33-14-12-30(13-15-33)22-36(42-41(47)57-38-26-54-40-35(38)20-21-53-40)37(45)24-44(23-28(2)3)59(49,50)34-18-16-32(51-5)17-19-34/h7-19,28-29,35-38,40,45H,6,20-27H2,1-5H3,(H,42,47)(H,43,48)/t29-,35-,36-,37+,38-,40+,58?/m0/s1
InChIKey
KHGZCCUBRYQGFX-WLTYVKJWSA-N
Compound name
ethyl (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-phenylmethoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.32715 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.33443 282.7
[M+Na]+ 884.31637 288.6
[M-H]- 860.31987 289.6
[M+NH4]+ 879.36097 287.7
[M+K]+ 900.29031 285.8
[M+H-H2O]+ 844.32441 265.9
[M+HCOO]- 906.32535 288.2
[M+CH3COO]- 920.34100 307.7
[M+Na-2H]- 882.30182 303.0
[M]+ 861.32660 313.0
[M]- 861.32770 313.0
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.