CID 16729709

Bis-.alpha.-aminobutyric acid, n-[[[4-[(2s,3r)-2-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-3-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]butyl]phenoxy]methyl]phosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C41H63N4O14PS
SMILES
CC[C@@H](C(=O)OCC)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)N[C@@H](CC)C(=O)OCC
InChI
InChI=1S/C41H63N4O14PS/c1-8-33(38(47)54-10-3)43-60(50,44-34(9-2)39(48)55-11-4)26-58-30-14-12-28(13-15-30)22-35(42-41(49)59-37-25-57-40-32(37)20-21-56-40)36(46)24-45(23-27(5)6)61(51,52)31-18-16-29(53-7)17-19-31/h12-19,27,32-37,40,46H,8-11,20-26H2,1-7H3,(H,42,49)(H2,43,44,50)/t32-,33-,34-,35-,36+,37-,40+/m0/s1
InChIKey
HDHJCEBPUSPKPV-ODAHOIGLSA-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-[[(2S)-1-ethoxy-1-oxobutan-2-yl]amino]phosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.3799 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.38718 286.7
[M+Na]+ 921.36912 290.0
[M-H]- 897.37262 293.9
[M+NH4]+ 916.41372 291.1
[M+K]+ 937.34306 288.5
[M+H-H2O]+ 881.37716 270.4
[M+HCOO]- 943.37810 291.4
[M+CH3COO]- 957.39375 318.5
[M+Na-2H]- 919.35457 311.1
[M]+ 898.37935 316.7
[M]- 898.38045 316.7
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.