CID 14521014

Prodelphinidin a2 3'-gallate

Structural Information

Molecular Formula
C37H28O18
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2
InChIKey
WXQMTHFXSUBUEQ-UHFFFAOYSA-N
Compound name
[9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

760.12756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.13484 256.4
[M+Na]+ 783.11678 263.5
[M-H]- 759.12028 255.4
[M+NH4]+ 778.16138 260.2
[M+K]+ 799.09072 258.2
[M+H-H2O]+ 743.12482 251.5
[M+HCOO]- 805.12576 261.6
[M+CH3COO]- 819.14141 264.9
[M+Na-2H]- 781.10223 279.5
[M]+ 760.12701 277.6
[M]- 760.12811 277.6
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