CID 16729741

L-alanine 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]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C39H52N3O13PS
SMILES
C[C@@H](C(=O)OC)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/C39H52N3O13PS/c1-26(2)22-42(57(47,48)32-17-15-29(49-4)16-18-32)23-35(43)34(40-39(45)54-36-24-52-38-33(36)19-20-51-38)21-28-11-13-30(14-12-28)53-25-56(46,41-27(3)37(44)50-5)55-31-9-7-6-8-10-31/h6-18,26-27,33-36,38,43H,19-25H2,1-5H3,(H,40,45)(H,41,46)/t27-,33-,34-,35+,36-,38+,56?/m0/s1
InChIKey
POTWHJAJTUYYSY-VSAWEHGDSA-N
Compound name
methyl (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

833.29584 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.30312 277.1
[M+Na]+ 856.28506 282.9
[M-H]- 832.28856 284.0
[M+NH4]+ 851.32966 282.1
[M+K]+ 872.25900 280.4
[M+H-H2O]+ 816.29310 260.4
[M+HCOO]- 878.29404 282.7
[M+CH3COO]- 892.30969 302.8
[M+Na-2H]- 854.27051 297.2
[M]+ 833.29529 307.3
[M]- 833.29639 307.3
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.