CID 16729744

Butyl (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
C42H58N3O13PS
SMILES
CCCCOC(=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)OC5=CC=CC=C5
InChI
InChI=1S/C42H58N3O13PS/c1-6-7-22-53-40(47)30(4)44-59(49,58-34-11-9-8-10-12-34)28-56-33-15-13-31(14-16-33)24-37(43-42(48)57-39-27-55-41-36(39)21-23-54-41)38(46)26-45(25-29(2)3)60(50,51)35-19-17-32(52-5)18-20-35/h8-20,29-30,36-39,41,46H,6-7,21-28H2,1-5H3,(H,43,48)(H,44,49)/t30-,36-,37-,38+,39-,41+,59?/m0/s1
InChIKey
FNXKQZGILJVTLL-BSRZVIQJSA-N
Compound name
butyl (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

875.3428 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.35008 285.5
[M+Na]+ 898.33202 291.5
[M-H]- 874.33552 292.5
[M+NH4]+ 893.37662 290.5
[M+K]+ 914.30596 288.5
[M+H-H2O]+ 858.34006 268.6
[M+HCOO]- 920.34100 291.0
[M+CH3COO]- 934.35665 310.2
[M+Na-2H]- 896.31747 305.9
[M]+ 875.34225 315.8
[M]- 875.34335 315.8
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.