CID 23724610

(3r,2's)-myxol 2'-(2,4-di-o-methyl-alpha-l-fucoside)

Structural Information

Molecular Formula
C48H70O7
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[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)OC)O)OC
InChI
InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1
InChIKey
YNIWMLHSONPLJN-DKXBYFALSA-N
Compound name
(2S,3S,4R,5S,6S)-2-[(3S,4E,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-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-3,5-dimethoxy-6-methyloxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.51215 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.51943 260.5
[M+Na]+ 781.50137 271.2
[M-H]- 757.50487 264.9
[M+NH4]+ 776.54597 271.9
[M+K]+ 797.47531 273.5
[M+H-H2O]+ 741.50941 262.2
[M+HCOO]- 803.51035 272.3
[M+CH3COO]- 817.52600 290.6
[M+Na-2H]- 779.48682 247.9
[M]+ 758.51160 259.4
[M]- 758.51270 259.4
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.