CID 5493095

Delphinidin 3-rhamnoglucoside chloride

Structural Information

Molecular Formula
C27H31O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c1-8-18(33)21(36)23(38)26(39-8)43-25-22(37)20(35)17(7-28)42-27(25)41-16-6-11-12(30)4-10(29)5-15(11)40-24(16)9-2-13(31)19(34)14(32)3-9/h2-6,8,17-18,20-23,25-28,33,35-38H,7H2,1H3,(H4-,29,30,31,32,34)/p+1/t8-,17+,18-,20+,21+,22-,23+,25+,26-,27+/m0/s1
InChIKey
YVVWRBPFRASKOD-MOEMVUQXSA-O
Compound name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

611.1612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.168476 233.8
[M+Na]+ 634.150418 239.9
[M-H]- 610.153924 229.0
[M+NH4]+ 629.195023 236.7
[M+K]+ 650.124358 236.1
[M+H-H2O]+ 594.158460 228.8
[M+HCOO]- 656.159401 238.6
[M+CH3COO]- 670.175051 242.6
[M+Na-2H]- 632.135866 259.7
[M]+ 611.16065142 254.9
[M]- 611.16174858 254.9
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.