CID 131752006

Myricanol 5-laminaribioside

Structural Information

Molecular Formula
C33H46O15
SMILES
COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI
InChI=1S/C33H46O15/c1-43-29-19-12-16(5-3-4-6-17(36)9-7-15-8-10-20(37)18(19)11-15)28(31(29)44-2)47-33-27(42)30(24(39)22(14-35)46-33)48-32-26(41)25(40)23(38)21(13-34)45-32/h8,10-12,17,21-27,30,32-42H,3-7,9,13-14H2,1-2H3
InChIKey
XMKXFSLOVIEGBT-UHFFFAOYSA-N
Compound name
2-[2-[(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]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2837 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.29098 264.5
[M+Na]+ 705.27292 268.3
[M-H]- 681.27642 257.6
[M+NH4]+ 700.31752 264.0
[M+K]+ 721.24686 257.9
[M+H-H2O]+ 665.28096 248.2
[M+HCOO]- 727.28190 265.4
[M+CH3COO]- 741.29755 268.8
[M+Na-2H]- 703.25837 282.4
[M]+ 682.28315 269.2
[M]- 682.28425 269.2
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.