CID 131752374

Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C30H48O17
SMILES
CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)(C)C
InChI
InChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+
InChIKey
UGIAZMRSYPJDAZ-AATRIKPKSA-N
Compound name
4-[(E)-3-[6-[[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

680.2891 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29638 237.8
[M+Na]+ 703.27832 238.7
[M-H]- 679.28182 232.5
[M+NH4]+ 698.32292 237.6
[M+K]+ 719.25226 233.7
[M+H-H2O]+ 663.28636 230.9
[M+HCOO]- 725.28730 239.5
[M+CH3COO]- 739.30295 243.6
[M+Na-2H]- 701.26377 264.7
[M]+ 680.28855 238.0
[M]- 680.28965 238.0
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.