CID 139585140

(3r,2's)-myxol 2'-fucoside

Structural Information

Molecular Formula
C46H68O7
SMILES
C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H68O7/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/h12-25,27,37-38,40-44,47-51H,26,28-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41+,42+,43-,44?/m0/s1
InChIKey
JWQCETJJOVMVED-QFDQEAMISA-N
Compound name
(3S,4R,5S,6S)-2-[(3S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.4965 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.50378 250.4
[M+Na]+ 755.48572 258.6
[M-H]- 731.48922 253.6
[M+NH4]+ 750.53032 256.7
[M+K]+ 771.45966 260.9
[M+H-H2O]+ 715.49376 249.8
[M+HCOO]- 777.49470 258.7
[M+CH3COO]- 791.51035 282.9
[M+Na-2H]- 753.47117 236.9
[M]+ 732.49595 246.8
[M]- 732.49705 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.