CID 131751016

Loquatifolin a

Structural Information

Molecular Formula
C39H66O18
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+
InChIKey
OJGRBKZBRBHZGE-NBVRZTHBSA-N
Compound name
2-[[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

822.4249 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.43218 270.7
[M+Na]+ 845.41412 270.0
[M+NH4]+ 840.45872 270.1
[M+K]+ 861.38806 275.4
[M-H]- 821.41762 263.6
[M+Na-2H]- 843.39957 291.6
[M]+ 822.42435 268.6
[M]- 822.42545 268.6
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.