CID 14009028

Prodelphinidin b6

Structural Information

Molecular Formula
C21H18O9
SMILES
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O
InChI
InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21+/m0/s1
InChIKey
OKJJBTUOKCQSPH-PWRODBHTSA-N
Compound name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

414.0951 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 195.2
[M+Na]+ 437.08432 202.6
[M-H]- 413.08782 198.0
[M+NH4]+ 432.12892 200.2
[M+K]+ 453.05826 199.7
[M+H-H2O]+ 397.09236 186.9
[M+HCOO]- 459.09330 203.2
[M+CH3COO]- 473.10895 216.0
[M+Na-2H]- 435.06977 194.2
[M]+ 414.09455 193.9
[M]- 414.09565 193.9
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.