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 256.0
[M+Na]+ 761.16882 256.9
[M+NH4]+ 756.21342 256.6
[M+K]+ 777.14276 265.0
[M-H]- 737.17232 251.5
[M+Na-2H]- 759.15427 275.7
[M]+ 738.17905 255.0
[M]- 738.18015 255.0
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.