CID 5459227

Lobetyolinin

Structural Information

Molecular Formula
C26H38O13
SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+
InChIKey
GDLSOFWVVAOUJI-FWTOVJONSA-N
Compound name
2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

558.23126 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.23854 210.8
[M+Na]+ 581.22048 214.2
[M-H]- 557.22398 206.9
[M+NH4]+ 576.26508 208.4
[M+K]+ 597.19442 212.4
[M+H-H2O]+ 541.22852 197.0
[M+HCOO]- 603.22946 204.3
[M+CH3COO]- 617.24511 244.5
[M+Na-2H]- 579.20593 279.5
[M]+ 558.23071 201.6
[M]- 558.23181 201.6
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.