CID 71750357

60218-13-5

Structural Information

Molecular Formula
C23H20O10
SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C23H20O10/c1-10-14(24)12-8-5-9-13(19(12)31-18(10)11-6-3-2-4-7-11)22(30)33-23-17(27)15(25)16(26)20(32-23)21(28)29/h2-9,15-17,20,23,25-27H,1H3,(H,28,29)/t15-,16-,17+,20-,23-/m0/s1
InChIKey
QTFLEEJQZRBOAR-ZFMFMYKPSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.10565 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.11293 202.3
[M+Na]+ 479.09487 208.1
[M-H]- 455.09837 209.7
[M+NH4]+ 474.13947 205.9
[M+K]+ 495.06881 208.7
[M+H-H2O]+ 439.10291 192.8
[M+HCOO]- 501.10385 212.1
[M+CH3COO]- 515.11950 229.0
[M+Na-2H]- 477.08032 201.2
[M]+ 456.10510 204.8
[M]- 456.10620 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.