CID 66808570

Schembl811178

Structural Information

Molecular Formula
C21H18O9
SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/t14-,15-,16+,19-,21?/m0/s1
InChIKey
VEKBKNOLQIUOFC-MBIBTLSJSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

414.0951 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 192.8
[M+Na]+ 437.08432 205.7
[M+NH4]+ 432.12892 196.9
[M+K]+ 453.05826 202.7
[M-H]- 413.08782 198.2
[M+Na-2H]- 435.06977 196.0
[M]+ 414.09455 195.9
[M]- 414.09565 195.9
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