CID 101758855

1,2,2'-triferuloylgentiobiose

Structural Information

Molecular Formula
C42H46O20
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)CO)O)O)O
InChI
InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+/t30-,31-,35-,36-,37+,38+,39-,40-,41-,42+/m1/s1
InChIKey
KHUQBGCNTVZZRF-BQCRRWLHSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.25824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.26552 280.8
[M+Na]+ 893.24746 283.9
[M-H]- 869.25096 281.1
[M+NH4]+ 888.29206 282.5
[M+K]+ 909.22140 274.4
[M+H-H2O]+ 853.25550 268.4
[M+HCOO]- 915.25644 283.4
[M+CH3COO]- 929.27209 286.4
[M+Na-2H]- 891.23291 305.1
[M]+ 870.25769 293.7
[M]- 870.25879 293.7
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.