CID 6438679

D-glucitol, 1,5-anhydro-1-c-(2,4-dihydroxy-6-(hydroxymethyl)phenyl)-4-o-(6-o-(1-oxo-2,4-decadienyl)-beta-d-galactopyranosyl)-, 3-(7-hydroxy-2,4,8,10-tetradecatetraenoate)

Structural Information

Molecular Formula
C43H60O16
SMILES
CCCCC/C=C/C=C/C(=O)OCC(C1C(C(C(O1)OC2C(OC(C(C2OC(=O)/C=C/C=C/CC(/C=C/C=C/C(C)C)O)O)C3=C(C=C(C=C3O)O)CO)CO)O)O)O
InChI
InChI=1S/C43H60O16/c1-4-5-6-7-8-9-12-19-33(50)55-25-31(49)39-36(52)37(53)43(58-39)59-40-32(24-45)56-41(35-27(23-44)21-29(47)22-30(35)48)38(54)42(40)57-34(51)20-13-10-11-17-28(46)18-15-14-16-26(2)3/h8-16,18-22,26,28,31-32,36-49,52-54H,4-7,17,23-25H2,1-3H3/b9-8+,11-10+,16-14+,18-15+,19-12+,20-13+
InChIKey
XTPPYHVGAMJHPL-WAXQHDLUSA-N
Compound name
[5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

832.3881 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.39538 271.9
[M+Na]+ 855.37732 272.3
[M-H]- 831.38082 272.0
[M+NH4]+ 850.42192 272.8
[M+K]+ 871.35126 269.0
[M+H-H2O]+ 815.38536 258.6
[M+HCOO]- 877.38630 273.8
[M+CH3COO]- 891.40195 293.4
[M+Na-2H]- 853.36277 294.6
[M]+ 832.38755 281.0
[M]- 832.38865 281.0
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