CID 74819365

Prunin 6''-o-gallate

Structural Information

Molecular Formula
C28H26O14
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2
InChIKey
UNTKZTADYPALEE-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

586.13226 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.13954 232.3
[M+Na]+ 609.12148 233.7
[M+NH4]+ 604.16608 232.7
[M+K]+ 625.09542 238.1
[M-H]- 585.12498 226.4
[M+Na-2H]- 607.10693 251.2
[M]+ 586.13171 230.8
[M]- 586.13281 230.8
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