CID 155903276

Chebi:169950

Structural Information

Molecular Formula
C24H24O13
SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C24H24O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-6,15,17,21-26,31-33H,7-9H2,(H,28,29)/t15-,17+,21+,22-,23+,24+/m0/s1
InChIKey
AFZVEROKPWBXGE-ORBVZETASA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1217 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.128976 213.1
[M+Na]+ 543.110918 215.1
[M-H]- 519.114424 216.8
[M+NH4]+ 538.155523 212.2
[M+K]+ 559.084858 217.7
[M+H-H2O]+ 503.118960 203.5
[M+HCOO]- 565.119901 217.0
[M+CH3COO]- 579.135551 239.1
[M+Na-2H]- 541.096366 209.8
[M]+ 520.12115142 214.7
[M]- 520.12224858 214.7
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.