CID 5484006

21637-25-2

Structural Information

Molecular Formula
C21H20O12
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
InChIKey
OPJZLUXFQFQYAI-GNPVFZCLSA-N
Compound name
3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

459
References

2240
Patents

464.0955 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 204.1
[M+Na]+ 487.08472 213.1
[M+NH4]+ 482.12932 205.1
[M+K]+ 503.05866 215.9
[M-H]- 463.08822 205.8
[M+Na-2H]- 485.07017 202.0
[M]+ 464.09495 205.3
[M]- 464.09605 205.3
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