CID 131752614

Myricanene b 5-[arabinosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C32H42O13
SMILES
COC1=C2C=C(CCCC/C=C/CC3=CC2=C(C=C3)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O
InChI
InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+
InChIKey
CKGPMQKYPJTHRX-GQCTYLIASA-N
Compound name
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(11E)-17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2625 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.26978 262.8
[M+Na]+ 657.25172 267.8
[M-H]- 633.25522 257.8
[M+NH4]+ 652.29632 263.2
[M+K]+ 673.22566 260.3
[M+H-H2O]+ 617.25976 245.2
[M+HCOO]- 679.26070 264.5
[M+CH3COO]- 693.27635 267.9
[M+Na-2H]- 655.23717 275.8
[M]+ 634.26195 268.8
[M]- 634.26305 268.8
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.