CID 131752778

Foeniculoside iv

Structural Information

Molecular Formula
C60H62O24
SMILES
C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)OC8C(C(C(C(O8)CO)O)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)O)O
InChI
InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
InChIKey
OERCOQRGXRNZRU-DAFODLJHSA-N
Compound name
2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1166.3632 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.3705 314.6
[M+Na]+ 1189.3524 324.8
[M-H]- 1165.3559 319.2
[M+NH4]+ 1184.3970 320.8
[M+K]+ 1205.3264 325.2
[M+H-H2O]+ 1149.3605 312.0
[M+HCOO]- 1211.3614 320.5
[M+CH3COO]- 1225.3771 322.2
[M+Na-2H]- 1187.3379 339.2
[M]+ 1166.3627 339.0
[M]- 1166.3637 339.0
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.