CID 131753204

Peonidin 3-o-sophoroside

Structural Information

Molecular Formula
C28H33O16
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7,18-24,26-30,34-38H,8-9H2,1H3,(H2-,31,32,33)/p+1/t18-,19-,20-,21-,22+,23+,24-,26+,27+,28+/m1/s1
InChIKey
GLKWRYCXULXFHP-YGEFSZHHSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

625.1769 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.18418 232.8
[M+Na]+ 648.16612 233.8
[M+NH4]+ 643.21072 233.0
[M+K]+ 664.14006 239.7
[M-H]- 624.16962 226.6
[M+Na-2H]- 646.15157 252.1
[M]+ 625.17635 231.1
[M]- 625.17745 231.1
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