CID 14520967

3'-galloylprodelphinidin b2

Structural Information

Molecular Formula
C37H30O18
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2
InChIKey
JSBXKZFDEDBAQA-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

762.1432 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.15048 256.4
[M+Na]+ 785.13242 264.8
[M-H]- 761.13592 256.7
[M+NH4]+ 780.17702 260.5
[M+K]+ 801.10636 257.7
[M+H-H2O]+ 745.14046 247.8
[M+HCOO]- 807.14140 261.9
[M+CH3COO]- 821.15705 265.2
[M+Na-2H]- 783.11787 281.0
[M]+ 762.14265 277.5
[M]- 762.14375 277.5
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