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
2
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 349.3
[M+Na]+ 1445.5323 358.5
[M-H]- 1421.5358 357.0
[M+NH4]+ 1440.5769 354.9
[M+K]+ 1461.5063 342.6
[M+H-H2O]+ 1405.5404 334.8
[M+HCOO]- 1467.5413 354.1
[M+CH3COO]- 1481.5570 354.9
[M+Na-2H]- 1443.5178 377.5
[M]+ 1422.5426 384.0
[M]- 1422.5436 384.0
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

patents stripe