CID 447386

Rhodopin glucoside

Structural Information

Molecular Formula
C46H68O6
SMILES
CC(=CCC/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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)C
InChI
InChI=1S/C46H68O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-17,19-21,23-30,41-45,47-50H,13,18,22,31-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
WEELHWARVOLEJX-WPNRICMMSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

716.5016 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.50888 253.1
[M+Na]+ 739.49082 263.1
[M-H]- 715.49432 256.0
[M+NH4]+ 734.53542 262.0
[M+K]+ 755.46476 266.6
[M+H-H2O]+ 699.49886 253.2
[M+HCOO]- 761.49980 256.9
[M+CH3COO]- 775.51545 279.3
[M+Na-2H]- 737.47627 240.7
[M]+ 716.50105 250.5
[M]- 716.50215 250.5
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.