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
1
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 394.1
[M+Na]+ 1535.5667 400.4
[M+NH4]+ 1530.6113 399.5
[M+K]+ 1551.5407 399.3
[M-H]- 1511.5702 397.9
[M+Na-2H]- 1533.5522 413.6
[M]+ 1512.5770 399.7
[M]- 1512.5780 399.7
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

patents stripe