CID 107876

Procyanidin

Structural Information

Molecular Formula
C30H26O13
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O
InChI
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
InChIKey
HGVVOUNEGQIPMS-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

715
References

7501
Patents

594.1373 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 229.5
[M+Na]+ 617.12652 236.9
[M-H]- 593.13002 226.7
[M+NH4]+ 612.17112 232.4
[M+K]+ 633.10046 230.3
[M+H-H2O]+ 577.13456 219.2
[M+HCOO]- 639.13550 234.4
[M+CH3COO]- 653.15115 238.6
[M+Na-2H]- 615.11197 251.8
[M]+ 594.13675 245.9
[M]- 594.13785 245.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe