CID 6444402

Mer wf3010

Structural Information

Molecular Formula
C45H60O16
SMILES
CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)/C=C/C=C/C=C/C)O)O)O)O
InChI
InChI=1S/C45H60O16/c1-5-7-8-9-15-20-35(50)56-26-34-38(52)39(53)40(54)44(58-34)60-41-33(24-46)61-45(37-29(25-57-45)22-30(47)23-32(37)49)43(55)42(41)59-36(51)21-16-11-14-19-31(48)28(4)18-13-10-12-17-27(3)6-2/h5,7-11,13-16,18,20-23,27,31,33-34,38-44,46-49,52-55H,6,12,17,19,24-26H2,1-4H3/b7-5+,9-8+,13-10+,14-11+,20-15+,21-16+,28-18+
InChIKey
ITBLPDDJTHGYAL-QBRWPTABSA-N
Compound name
[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

154
Patents

856.3881 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.39538 277.8
[M+Na]+ 879.37732 278.9
[M+NH4]+ 874.42192 278.7
[M+K]+ 895.35126 280.5
[M-H]- 855.38082 272.6
[M+Na-2H]- 877.36277 295.7
[M]+ 856.38755 277.2
[M]- 856.38865 277.2
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