CID 23724609

(2's)-deoxymyxol 2'-(2,4-di-o-methyl-alpha-l-fucoside)

Structural Information

Molecular Formula
C48H70O6
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(CCCC2(C)C)C)/C)/C)/C)C(C)(C)O)OC)O)OC
InChI
InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1
InChIKey
BLYISYDKTSMYSK-GKZFAFHHSA-N
Compound name
(2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-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

742.5172 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.52448 259.4
[M+Na]+ 765.50642 271.8
[M-H]- 741.50992 263.2
[M+NH4]+ 760.55102 272.1
[M+K]+ 781.48036 273.7
[M+H-H2O]+ 725.51446 262.4
[M+HCOO]- 787.51540 272.9
[M+CH3COO]- 801.53105 288.9
[M+Na-2H]- 763.49187 247.9
[M]+ 742.51665 259.2
[M]- 742.51775 259.2
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.