CID 129907482

Difenneolignan a

Structural Information

Molecular Formula
C22H26O9
SMILES
CC(=O)OC[C@@H]([C@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2)C(=O)CCO)OC
InChI
InChI=1S/C22H26O9/c1-13(24)30-12-21(22(27)15-4-6-17(26)19(11-15)28-2)31-18-7-5-14(10-20(18)29-3)16(25)8-9-23/h4-7,10-11,21-23,26-27H,8-9,12H2,1-3H3/t21-,22-/m0/s1
InChIKey
XFKYGPLFPDJTRO-VXKWHMMOSA-N
Compound name
[(2S,3S)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropanoyl)-2-methoxyphenoxy]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.15768 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16496 198.4
[M+Na]+ 457.14690 201.6
[M-H]- 433.15040 200.7
[M+NH4]+ 452.19150 205.2
[M+K]+ 473.12084 201.4
[M+H-H2O]+ 417.15494 189.6
[M+HCOO]- 479.15588 213.4
[M+CH3COO]- 493.17153 224.4
[M+Na-2H]- 455.13235 194.3
[M]+ 434.15713 205.2
[M]- 434.15823 205.2
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.