CID 44559794

Chembl518888

Structural Information

Molecular Formula
C24H24O12
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=C2C(=CC(=O)O3)C4=CC(=C(C=C4)O)O)OC)O)O)O
InChI
InChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
InChIKey
IHKNBCYHNGYRCB-VLZGJKPMSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.12677 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.13405 213.6
[M+Na]+ 527.11599 219.2
[M-H]- 503.11949 220.0
[M+NH4]+ 522.16059 214.8
[M+K]+ 543.08993 221.3
[M+H-H2O]+ 487.12403 203.4
[M+HCOO]- 549.12497 222.3
[M+CH3COO]- 563.14062 237.9
[M+Na-2H]- 525.10144 211.9
[M]+ 504.12622 219.7
[M]- 504.12732 219.7
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.