CID 108065

Proanthocyanidin

Structural Information

Molecular Formula
C31H28O12
SMILES
COC1=C(C=C(C=C1O)C2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1
InChIKey
JPFCOVZKLAXXOE-XBNSMERZSA-N
Compound name
(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

779
References

8983
Patents

592.1581 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16538 233.7
[M+Na]+ 615.14732 241.1
[M-H]- 591.15082 230.8
[M+NH4]+ 610.19192 236.7
[M+K]+ 631.12126 234.9
[M+H-H2O]+ 575.15536 223.5
[M+HCOO]- 637.15630 238.7
[M+CH3COO]- 651.17195 242.7
[M+Na-2H]- 613.13277 256.2
[M]+ 592.15755 251.3
[M]- 592.15865 251.3
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