CID 154699564

Ns00117324

Structural Information

Molecular Formula
C21H18O10
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=CC=C3)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O10/c22-10-5-3-4-9(8-10)17-18(13(23)11-6-1-2-7-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1
InChIKey
DNTVZTPUZAAJTG-MBIBTLSJSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(3-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.09 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09728 196.1
[M+Na]+ 453.07922 208.3
[M+NH4]+ 448.12382 199.3
[M+K]+ 469.05316 206.3
[M-H]- 429.08272 200.6
[M+Na-2H]- 451.06467 198.0
[M]+ 430.08945 198.8
[M]- 430.09055 198.8
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.