CID 477163

Phyllamyricoside b

Structural Information

Molecular Formula
C27H30O12
SMILES
COC1=C(C=C2C(=C1)C(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)CO)C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C27H30O12/c1-34-18-6-13-14(7-19(18)35-2)26(39-27-25(33)24(32)23(31)21(10-30)38-27)16(9-29)15(8-28)22(13)12-3-4-17-20(5-12)37-11-36-17/h3-7,21,23-25,27-33H,8-11H2,1-2H3/t21-,23-,24+,25-,27+/m1/s1
InChIKey
MKGXQOJRVYDQIO-FOORKGQUSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[4-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

546.1737 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18098 226.0
[M+Na]+ 569.16292 230.3
[M-H]- 545.16642 232.5
[M+NH4]+ 564.20752 226.5
[M+K]+ 585.13686 232.4
[M+H-H2O]+ 529.17096 217.8
[M+HCOO]- 591.17190 230.6
[M+CH3COO]- 605.18755 245.6
[M+Na-2H]- 567.14837 223.2
[M]+ 546.17315 232.8
[M]- 546.17425 232.8
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.