CID 10368818

Schembl829046

Structural Information

Molecular Formula
C23H20O13
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C(=O)O)O
InChI
InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19+,20-,21-,23+/m0/s1
InChIKey
ODVPGHBKUZXZJN-DXGJXXFVSA-N
Compound name
(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

504.0904 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.09768 210.8
[M+Na]+ 527.07962 220.7
[M+NH4]+ 522.12422 211.1
[M+K]+ 543.05356 221.5
[M-H]- 503.08312 213.0
[M+Na-2H]- 525.06507 209.6
[M]+ 504.08985 212.2
[M]- 504.09095 212.2
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

patents stripe