CID 16132247

Xylotetraose derivative

Structural Information

Molecular Formula
C81H86O21Si
SMILES
CC(=O)C1=C(C=C(C=C1)OC2=COC(=C([C@H]2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC=CC=C5CO[C@H]6[C@@H](CO[C@H]([C@@H]6OCC7=CC=CC=C7)O[C@]8([C@@H]([C@H]([C@@H](C(O8)/C=C/C=C)O)O)O)CC[Si](C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)OCC1=CC=CC=C1)OCC1=CC=CC=C1)C(=O)C
InChI
InChI=1S/C81H86O21Si/c1-7-8-38-64-67(85)68(86)76(87)81(101-64,41-42-103(4,5)6)102-80-75(92-46-55-30-18-11-19-31-55)71(65(50-96-80)98-79-74(91-45-54-28-16-10-17-29-54)70(63(84)48-95-79)90-44-53-26-14-9-15-27-53)93-47-58-36-24-25-37-61(58)69-73(100-78(89)57-34-22-13-23-35-57)72(99-77(88)56-32-20-12-21-33-56)66(49-94-69)97-59-39-40-60(51(2)82)62(43-59)52(3)83/h7-40,43,49,63-65,67-68,70-72,74-76,79-80,84-87H,1,41-42,44-48,50H2,2-6H3/b38-8+/t63-,64?,65-,67-,68+,70+,71+,72+,74-,75-,76-,79+,80+,81+/m1/s1
InChIKey
MFAFGYSWBDPBHB-GYFIFSNJSA-N
Compound name
[(4S)-3-benzoyloxy-2-[2-[[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-6-[(1E)-buta-1,3-dienyl]-3,4,5-trihydroxy-2-(2-trimethylsilylethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-phenylmethoxyoxan-4-yl]oxymethyl]phenyl]-5-(3,4-diacetylphenoxy)-4H-pyran-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

1422.5431 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1423.5504 374.8
[M+Na]+ 1445.5323 377.3
[M+NH4]+ 1440.5769 377.7
[M+K]+ 1461.5063 380.0
[M-H]- 1421.5358 375.3
[M+Na-2H]- 1443.5178 399.4
[M]+ 1422.5426 377.6
[M]- 1422.5436 377.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.