CID 10533723

Zeaxanthin bis(beta-d-glucoside)

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-OIBMWOCGSA-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-[(2R,3R,4S,5S,6R)-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
3
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 277.1
[M+Na]+ 915.52292 280.2
[M-H]- 891.52642 276.6
[M+NH4]+ 910.56752 278.5
[M+K]+ 931.49686 268.2
[M+H-H2O]+ 875.53096 264.2
[M+HCOO]- 937.53190 279.6
[M+CH3COO]- 951.54755 313.3
[M+Na-2H]- 913.50837 307.8
[M]+ 892.53315 290.0
[M]- 892.53425 290.0
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

patents stripe