CID 154699615

Ns00117371

Structural Information

Molecular Formula
C21H18O9
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
GJYJIIZMSBDMGT-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0951 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 192.0
[M+Na]+ 437.08432 198.4
[M-H]- 413.08782 199.4
[M+NH4]+ 432.12892 197.4
[M+K]+ 453.05826 198.0
[M+H-H2O]+ 397.09236 182.7
[M+HCOO]- 459.09330 203.3
[M+CH3COO]- 473.10895 219.1
[M+Na-2H]- 435.06977 193.4
[M]+ 414.09455 193.4
[M]- 414.09565 193.4
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

No patent data available for this compound.