CID 16729835

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]anilino]methyl-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C41H57N4O12PS
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(CNC1=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/C41H57N4O12PS/c1-27(2)23-45(59(50,51)34-18-16-32(52-6)17-19-34)24-37(46)36(43-41(48)56-38-25-54-40-35(38)20-21-53-40)22-30-12-14-31(15-13-30)42-26-58(49,57-33-10-8-7-9-11-33)44-29(5)39(47)55-28(3)4/h7-19,27-29,35-38,40,42,46H,20-26H2,1-6H3,(H,43,48)(H,44,49)/t29-,35-,36-,37+,38-,40+,58?/m0/s1
InChIKey
QOTXVPXOZMHUML-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]anilino]methyl-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.34314 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.35042 285.2
[M+Na]+ 883.33236 290.8
[M-H]- 859.33586 292.7
[M+NH4]+ 878.37696 290.5
[M+K]+ 899.30630 289.1
[M+H-H2O]+ 843.34040 267.9
[M+HCOO]- 905.34134 290.9
[M+CH3COO]- 919.35699 311.7
[M+Na-2H]- 881.31781 308.4
[M]+ 860.34259 319.8
[M]- 860.34369 319.8
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.