CID 14031379

Myricanol 5-(6-galloylglucoside)

Structural Information

Molecular Formula
C34H40O14
SMILES
COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
InChI
InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3
InChIKey
PXTKHOHAJHGCKB-UHFFFAOYSA-N
Compound name
[6-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2418 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.24908 264.0
[M+Na]+ 695.23102 270.1
[M-H]- 671.23452 259.9
[M+NH4]+ 690.27562 264.8
[M+K]+ 711.20496 256.3
[M+H-H2O]+ 655.23906 244.4
[M+HCOO]- 717.24000 266.2
[M+CH3COO]- 731.25565 269.6
[M+Na-2H]- 693.21647 280.9
[M]+ 672.24125 275.2
[M]- 672.24235 275.2
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.