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

literature stripe

Patent stripe

patents stripe