CID 102303870

Decaprenoxanthin diglucoside

Structural Information

Molecular Formula
C62H92O12
SMILES
CC1=CC[C@@H](C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C([C@H](CC=C2C)C/C=C(/CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)\C)(C)C)\C)\C)/C)/C)(C)C)C/C=C(/CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
InChI
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1
InChIKey
GLCSZLLMWUYFMF-QBWQXGLNSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1028.6589 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.6662 311.5
[M+Na]+ 1051.6481 311.2
[M+NH4]+ 1046.6927 312.1
[M+K]+ 1067.6221 312.1
[M-H]- 1027.6516 306.3
[M+Na-2H]- 1049.6336 333.1
[M]+ 1028.6584 311.0
[M]- 1028.6594 311.0
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.