CID 16061291

Myxol glycoside/ (myxoxanthophyll)

Structural Information

Molecular Formula
C46H66O8
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](C(C)(C)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t37-,39-,40-,41-,42+,43-,44?/m1/s1
InChIKey
VJHXSZGYVIKVEU-SKFWZKHZSA-N
Compound name
(3R,4S,5S,6R)-2-[(3R,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-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.47577 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.48305 248.7
[M+Na]+ 769.46499 255.9
[M-H]- 745.46849 252.8
[M+NH4]+ 764.50959 253.8
[M+K]+ 785.43893 257.8
[M+H-H2O]+ 729.47303 247.1
[M+HCOO]- 791.47397 256.2
[M+CH3COO]- 805.48962 282.5
[M+Na-2H]- 767.45044 234.7
[M]+ 746.47522 244.1
[M]- 746.47632 244.1
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.