CID 131752300

Petunidin 3-rhamnoside 5-glucoside

Structural Information

Molecular Formula
C28H33O16
SMILES
CC1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC(=C(C(=C5)OC)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)43-17-7-12-14(41-26(17)10-3-13(31)20(33)16(4-10)39-2)5-11(30)6-15(12)42-28-25(38)23(36)21(34)18(8-29)44-28/h3-7,9,18-19,21-25,27-29,32,34-38H,8H2,1-2H3,(H2-,30,31,33)/p+1
InChIKey
FMIONHNHIFPJRO-UHFFFAOYSA-O
Compound name
2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

625.1769 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.18418 238.1
[M+Na]+ 648.16612 244.2
[M-H]- 624.16962 233.4
[M+NH4]+ 643.21072 240.9
[M+K]+ 664.14006 239.6
[M+H-H2O]+ 608.17416 232.9
[M+HCOO]- 670.17510 242.8
[M+CH3COO]- 684.19075 246.7
[M+Na-2H]- 646.15157 263.9
[M]+ 625.17635 259.3
[M]- 625.17745 259.3
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.