CID 10963664

Zeaxanthin-beta-d-glucoside

Structural Information

Molecular Formula
C46H66O7
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)/C)/C
InChI
InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44-/m1/s1
InChIKey
BSWLTLQDCPLUPH-WSSMBQJOSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

730.48083 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 276.6
[M+Na]+ 753.47005 273.6
[M-H]- 729.47355 275.8
[M+NH4]+ 748.51465 273.8
[M+K]+ 769.44399 266.4
[M+H-H2O]+ 713.47809 270.8
[M+HCOO]- 775.47903 271.8
[M+CH3COO]- 789.49468 283.8
[M+Na-2H]- 751.45550 258.2
[M]+ 730.48028 271.9
[M]- 730.48138 271.9
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.