CID 23724611

(2's)-deoxymyxol 2'-alpha-l-fucoside

Structural Information

Molecular Formula
C46H66O6
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)O)O)O
InChI
InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40-,41+,42+,43-,44-/m0/s1
InChIKey
LQRQZOJVMFJJLX-LJSSMQLHSA-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-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.48596 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49324 247.6
[M+Na]+ 737.47518 258.2
[M-H]- 713.47868 251.1
[M+NH4]+ 732.51978 255.7
[M+K]+ 753.44912 259.5
[M+H-H2O]+ 697.48322 248.4
[M+HCOO]- 759.48416 258.5
[M+CH3COO]- 773.49981 279.9
[M+Na-2H]- 735.46063 235.7
[M]+ 714.48541 244.7
[M]- 714.48651 244.7
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.