CID 15726098

Schembl15391761

Structural Information

Molecular Formula
C22H22O7
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)OC)O)O
InChI
InChI=1S/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3/t11-,14+,17-,21-/m1/s1
InChIKey
URTJMLCOGKHVDK-PVYVRIBNSA-N
Compound name
6-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.13657 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14385 194.1
[M+Na]+ 421.12579 202.2
[M-H]- 397.12929 203.1
[M+NH4]+ 416.17039 201.7
[M+K]+ 437.09973 200.5
[M+H-H2O]+ 381.13383 184.8
[M+HCOO]- 443.13477 207.1
[M+CH3COO]- 457.15042 219.7
[M+Na-2H]- 419.11124 195.1
[M]+ 398.13602 196.3
[M]- 398.13712 196.3
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.