CID 5491675

Cyanidin 3,7-di-o-beta-d-glucoside

Structural Information

Molecular Formula
C27H31O16
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
ULXBEUBSYSSVTP-ZOTFFYTFSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
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]+ 612.16848 233.8
[M+Na]+ 634.15042 239.5
[M-H]- 610.15392 228.6
[M+NH4]+ 629.19502 236.4
[M+K]+ 650.12436 236.1
[M+H-H2O]+ 594.15846 228.2
[M+HCOO]- 656.15940 238.3
[M+CH3COO]- 670.17505 242.4
[M+Na-2H]- 632.13587 259.2
[M]+ 611.16065 254.4
[M]- 611.16175 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe