CID 477164

Phyllamyricoside c

Structural Information

Molecular Formula
C27H32O11
SMILES
CC1=C(C2=CC(=C(C=C2C(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)OC)C4=CC(=C(C=C4)O)OC
InChI
InChI=1S/C27H32O11/c1-12-16(10-28)26(38-27-25(33)24(32)23(31)21(11-29)37-27)15-9-20(36-4)19(35-3)8-14(15)22(12)13-5-6-17(30)18(7-13)34-2/h5-9,21,23-25,27-33H,10-11H2,1-4H3/t21-,23-,24+,25-,27+/m1/s1
InChIKey
MGFMYEVCYMGWRS-FOORKGQUSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6,7-dimethoxy-3-methylnaphthalen-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

532.19446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20174 226.2
[M+Na]+ 555.18368 231.3
[M-H]- 531.18718 230.4
[M+NH4]+ 550.22828 227.6
[M+K]+ 571.15762 231.5
[M+H-H2O]+ 515.19172 215.9
[M+HCOO]- 577.19266 233.5
[M+CH3COO]- 591.20831 244.8
[M+Na-2H]- 553.16913 221.5
[M]+ 532.19391 232.2
[M]- 532.19501 232.2
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.