CID 131752343

Procyanidin dimer b5

Structural Information

Molecular Formula
C30H26O12
SMILES
C1C([C@@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21?,26-,28-,29+,30-/m1/s1
InChIKey
GMISZFQPFDAPGI-WXXMRKNTSA-N
Compound name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

215
Patents

578.14246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.149736 229.3
[M+Na]+ 601.131678 236.6
[M-H]- 577.135184 226.2
[M+NH4]+ 596.176283 232.3
[M+K]+ 617.105618 231.1
[M+H-H2O]+ 561.139720 219.2
[M+HCOO]- 623.140661 234.3
[M+CH3COO]- 637.156311 238.4
[M+Na-2H]- 599.117126 251.9
[M]+ 578.14191142 246.7
[M]- 578.14300858 246.7
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.