CID 131841491

Myxol 2'-fucoside

Structural Information

Molecular Formula
C46H66O7
SMILES
C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38?,40?,41+,42+,43-,44?/m0/s1
InChIKey
MUCOHWBULSBLLZ-YSJZYNPVSA-N
Compound name
(3S,4R,5S,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

730.48083 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 248.6
[M+Na]+ 753.47005 257.4
[M-H]- 729.47355 252.6
[M+NH4]+ 748.51465 255.3
[M+K]+ 769.44399 259.3
[M+H-H2O]+ 713.47809 248.1
[M+HCOO]- 775.47903 257.9
[M+CH3COO]- 789.49468 281.9
[M+Na-2H]- 751.45550 235.6
[M]+ 730.48028 244.8
[M]- 730.48138 244.8
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.