CID 23724613

(3s,2's)-4-ketomyxol 2'-alpha-l-fucoside

Structural Information

Molecular Formula
C46H64O8
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](/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(C(=O)[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44-/m0/s1
InChIKey
GYSHFNPXXPCKGU-HSODLQDZSA-N
Compound name
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.46014 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.46742 250.6
[M+Na]+ 767.44936 259.2
[M-H]- 743.45286 256.3
[M+NH4]+ 762.49396 258.5
[M+K]+ 783.42330 261.0
[M+H-H2O]+ 727.45740 250.0
[M+HCOO]- 789.45834 260.5
[M+CH3COO]- 803.47399 285.1
[M+Na-2H]- 765.43481 237.6
[M]+ 744.45959 247.1
[M]- 744.46069 247.1
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.