CID 73555271

Lignin, organosolv

Structural Information

Molecular Formula
C81H92O28
SMILES
CC(C(C1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)OC5=C(C=C(C=C5OC)C(C(CO)OC6=C(C=C(C=C6)C7C8COCC8C(O7)C9=CC(=C(C(=C9)OC)O)OC)OC)OC1=C(C=C(C=C1)C(C(CO)OC1=C(C=C(C=C1)C=CCO)OC)O)OC)O)OC)O)O
InChI
InChI=1S/C81H92O28/c1-41(87)72(90)47-25-50-51(35-83)75(108-80(50)67(31-47)100-9)44-16-21-57(63(29-44)96-5)104-70(37-85)78(46-14-18-54(88)60(28-46)93-2)109-81-55(89)26-48(34-68(81)101-10)79(106-59-20-15-43(27-62(59)95-4)73(91)69(36-84)103-56-19-13-42(12-11-23-82)24-61(56)94-3)71(38-86)105-58-22-17-45(30-64(58)97-6)76-52-39-102-40-53(52)77(107-76)49-32-65(98-7)74(92)66(33-49)99-8/h11-22,24-34,41,51-53,69-73,75-79,82-92H,23,35-40H2,1-10H3
InChIKey
RWYKESRENLAKMN-UHFFFAOYSA-N
Compound name
1-[4-[1-[4-[2-[4-[5-(1,2-dihydroxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-hydroxy-5-methoxyphenyl]-3-hydroxy-2-[4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-3-methoxyphenyl]-2-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

551
Patents

1512.5775 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1513.5848 364.3
[M+Na]+ 1535.5667 375.1
[M-H]- 1511.5702 378.9
[M+NH4]+ 1530.6113 372.4
[M+K]+ 1551.5407 369.6
[M+H-H2O]+ 1495.5748 352.2
[M+HCOO]- 1557.5757 370.9
[M+CH3COO]- 1571.5914 371.1
[M+Na-2H]- 1533.5522 388.7
[M]+ 1512.5770 400.1
[M]- 1512.5780 400.1
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

patents stripe