CID 16729793

(r/s)-.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]phenyl]methyl]amino]ethyl]phenoxyphosphinyl]-, ethyl ester, (2r/s)-

Structural Information

Molecular Formula
C43H61N4O12PS
SMILES
CC[C@@H](C(=O)OCC)NP(=O)(CCNCC1=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/C43H61N4O12PS/c1-6-37(41(49)55-7-2)46-60(51,59-34-11-9-8-10-12-34)24-22-44-26-32-15-13-31(14-16-32)25-38(45-43(50)58-40-29-57-42-36(40)21-23-56-42)39(48)28-47(27-30(3)4)61(52,53)35-19-17-33(54-5)18-20-35/h8-20,30,36-40,42,44,48H,6-7,21-29H2,1-5H3,(H,45,50)(H,46,51)/t36-,37-,38-,39+,40-,42+,60?/m0/s1
InChIKey
LTMAXTHYOXKIRI-RZZJAHRESA-N
Compound name
ethyl (2S)-2-[[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]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.37445 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.38173 292.2
[M+Na]+ 911.36367 298.0
[M-H]- 887.36717 298.9
[M+NH4]+ 906.40827 297.2
[M+K]+ 927.33761 296.1
[M+H-H2O]+ 871.37171 274.9
[M+HCOO]- 933.37265 297.4
[M+CH3COO]- 947.38830 315.9
[M+Na-2H]- 909.34912 314.5
[M]+ 888.37390 324.6
[M]- 888.37500 324.6
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.