CID 131841426

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-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

144
Patents

892.5337 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.540976 277.1
[M+Na]+ 915.522918 280.2
[M-H]- 891.526424 276.6
[M+NH4]+ 910.567523 278.5
[M+K]+ 931.496858 268.2
[M+H-H2O]+ 875.530960 264.2
[M+HCOO]- 937.531901 279.6
[M+CH3COO]- 951.547551 313.3
[M+Na-2H]- 913.508366 307.8
[M]+ 892.53315142 290.0
[M]- 892.53424858 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

No patent data available for this compound.