CID 23724600

1'-hydroxy-gamma-carotene glucoside

Structural Information

Molecular Formula
C46H68O6
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1
InChIKey
WWXDXMCAUBHMOT-JBFWJIDASA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.5016 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.50888 250.3
[M+Na]+ 739.49082 259.8
[M-H]- 715.49432 251.5
[M+NH4]+ 734.53542 256.5
[M+K]+ 755.46476 261.0
[M+H-H2O]+ 699.49886 250.4
[M+HCOO]- 761.49980 262.7
[M+CH3COO]- 775.51545 280.2
[M+Na-2H]- 737.47627 237.1
[M]+ 716.50105 247.4
[M]- 716.50215 247.4
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.