CID 131841474

Decaprenoxanthin monoglucoside

Structural Information

Molecular Formula
C56H82O7
SMILES
CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCC(C2(C)C)C/C=C(\C)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-28,33-34,46-54,57-61H,29-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,48?,49?,50-,51-,52+,53-,54-/m1/s1
InChIKey
LIHZLILGNBEUKA-HCJZNBLSSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

866.6061 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.61338 277.1
[M+Na]+ 889.59532 286.0
[M-H]- 865.59882 278.4
[M+NH4]+ 884.63992 283.4
[M+K]+ 905.56926 288.8
[M+H-H2O]+ 849.60336 278.4
[M+HCOO]- 911.60430 287.1
[M+CH3COO]- 925.61995 310.1
[M+Na-2H]- 887.58077 261.4
[M]+ 866.60555 271.9
[M]- 866.60665 272.0
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.