CID 131841426

Zeaxanthin diglucoside

Structural Information

Molecular Formula
C52H76O12
SMILES
CC1=C(C(C[C@@H](C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@H](CC3(C)C)O[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)CO)C)\C)\C)/C)/C
InChI
InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42+,43-,44+,45+,46-,47-,48+,49-,50+/m1/s1
InChIKey
DHNSFMNURMJEQV-FSGHLHLOSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

102
Patents

892.5337 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.54098 284.9
[M+Na]+ 915.52292 284.1
[M+NH4]+ 910.56752 284.8
[M+K]+ 931.49686 286.5
[M-H]- 891.52642 278.5
[M+Na-2H]- 913.50837 305.4
[M]+ 892.53315 283.4
[M]- 892.53425 283.4
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.