CID 102521824

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

Structural Information

Molecular Formula
C46H66O8
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]([C@@H](C2(C)C)O)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,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-,40+,41+,42-,43-,44-/m0/s1
InChIKey
ZMWZXRUZZKSPPM-LZKPMYRZSA-N
Compound name
(2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-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
1
Annotation Hits

0
References

0
Patents

746.47577 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.48305 249.8
[M+Na]+ 769.46499 256.8
[M-H]- 745.46849 254.3
[M+NH4]+ 764.50959 255.1
[M+K]+ 785.43893 259.1
[M+H-H2O]+ 729.47303 248.0
[M+HCOO]- 791.47397 257.3
[M+CH3COO]- 805.48962 284.0
[M+Na-2H]- 767.45044 235.7
[M]+ 746.47522 245.1
[M]- 746.47632 245.1
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.