CID 16729745

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]butanoate

Structural Information

Molecular Formula
C43H60N3O13PS
SMILES
CCCCOC(=O)[C@H](CC)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/C43H60N3O13PS/c1-6-8-23-54-41(48)37(7-2)45-60(50,59-34-12-10-9-11-13-34)29-57-33-16-14-31(15-17-33)25-38(44-43(49)58-40-28-56-42-36(40)22-24-55-42)39(47)27-46(26-30(3)4)61(51,52)35-20-18-32(53-5)19-21-35/h9-21,30,36-40,42,47H,6-8,22-29H2,1-5H3,(H,44,49)(H,45,50)/t36-,37-,38-,39+,40-,42+,60?/m0/s1
InChIKey
PBLXCNLESHGJNE-RZZJAHRESA-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]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.35846 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.36574 288.4
[M+Na]+ 912.34768 294.3
[M-H]- 888.35118 295.3
[M+NH4]+ 907.39228 293.3
[M+K]+ 928.32162 291.1
[M+H-H2O]+ 872.35572 271.4
[M+HCOO]- 934.35666 293.7
[M+CH3COO]- 948.37231 312.6
[M+Na-2H]- 910.33313 308.8
[M]+ 889.35791 318.7
[M]- 889.35901 318.7
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.