CID 14841172

3-o-b-d-galactopyranosylproanthocyanidin a5'

Structural Information

Molecular Formula
C36H34O17
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O
InChI
InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2
InChIKey
JUIIUJBWZYKSEP-UHFFFAOYSA-N
Compound name
5,13-bis(3,4-dihydroxyphenyl)-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

738.1796 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.18688 252.7
[M+Na]+ 761.16882 257.7
[M-H]- 737.17232 248.8
[M+NH4]+ 756.21342 255.3
[M+K]+ 777.14276 255.5
[M+H-H2O]+ 721.17686 250.0
[M+HCOO]- 783.17780 256.8
[M+CH3COO]- 797.19345 260.3
[M+Na-2H]- 759.15427 276.3
[M]+ 738.17905 269.1
[M]- 738.18015 269.1
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

No patent data available for this compound.