CID 6474657

[5-[3,4-dihydroxy-5-[1-hydroxy-2-[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy-ethyl]tetrahydrofuran-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

Structural Information

Molecular Formula
C45H64O17
SMILES
CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)OC1C(C(OC(C1OC2C(C(C(O2)C(COC(=O)/C=C/C=C\CCC(CC)O)O)O)O)CO)C3=C(C=C(C=C3O)O)CO)O)O
InChI
InChI=1S/C45H64O17/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-44-40(57)43(37-28(25-46)23-31(50)24-32(37)51)59-34(26-47)42(44)62-45-39(56)38(55)41(61-45)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,38-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+
InChIKey
AITGLGGTCUZVAC-FCLCUGOFSA-N
Compound name
[5-[3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.41437 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.42165 278.6
[M+Na]+ 899.40359 278.5
[M-H]- 875.40709 278.5
[M+NH4]+ 894.44819 279.2
[M+K]+ 915.37753 275.6
[M+H-H2O]+ 859.41163 265.2
[M+HCOO]- 921.41257 280.1
[M+CH3COO]- 935.42822 299.6
[M+Na-2H]- 897.38904 301.2
[M]+ 876.41382 286.4
[M]- 876.41492 286.4
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.