CID 131751438

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6e,10z,14e)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C38H64O16
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C)(CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/COC3C(C(C(C(O3)CO)O)O)O)C=C)CO)O)O)O
InChI
InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+
InChIKey
OEOWMDSFDQHCFJ-IDGBGVIZSA-N
Compound name
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

776.41943 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.42671 262.8
[M+Na]+ 799.40865 262.2
[M-H]- 775.41215 258.8
[M+NH4]+ 794.45325 262.4
[M+K]+ 815.38259 258.0
[M+H-H2O]+ 759.41669 254.0
[M+HCOO]- 821.41763 263.8
[M+CH3COO]- 835.43328 289.2
[M+Na-2H]- 797.39410 290.1
[M]+ 776.41888 265.6
[M]- 776.41998 265.6
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

No patent data available for this compound.