CID 74976937

Cyanidin 3-(4-acetylglucoside)

Structural Information

Molecular Formula
C23H23O12
SMILES
CC(=O)OC1C(OC(C(C1O)O)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)CO
InChI
InChI=1S/C23H22O12/c1-9(25)32-22-18(8-24)35-23(20(31)19(22)30)34-17-7-12-14(28)5-11(26)6-16(12)33-21(17)10-2-3-13(27)15(29)4-10/h2-7,18-20,22-24,30-31H,8H2,1H3,(H3-,26,27,28,29)/p+1
InChIKey
WCYSXTJZNKVDKY-UHFFFAOYSA-O
Compound name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

491.11896 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12624 214.3
[M+Na]+ 514.10818 218.4
[M-H]- 490.11168 218.4
[M+NH4]+ 509.15278 214.3
[M+K]+ 530.08212 214.1
[M+H-H2O]+ 474.11622 206.9
[M+HCOO]- 536.11716 219.7
[M+CH3COO]- 550.13281 224.2
[M+Na-2H]- 512.09363 215.0
[M]+ 491.11841 216.0
[M]- 491.11951 216.0
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

No patent data available for this compound.