CID 71595715

6-methoxy-7-[(2s,4s,5s)-3,4,5-trihydroxy-6-[[(2r,4s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-2-one

Structural Information

Molecular Formula
C22H28O14
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3C([C@H]([C@@H](C(O3)CO[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H28O14/c1-31-10-4-8-2-3-14(24)33-9(8)5-11(10)34-22-20(30)18(28)16(26)13(36-22)7-32-21-19(29)17(27)15(25)12(6-23)35-21/h2-5,12-13,15-23,25-30H,6-7H2,1H3/t12?,13?,15-,16+,17-,18-,19?,20?,21+,22+/m0/s1
InChIKey
QFYHJHWVVORKKA-SGMYOPFNSA-N
Compound name
6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.1479 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.15518 215.5
[M+Na]+ 539.13712 224.4
[M-H]- 515.14062 219.2
[M+NH4]+ 534.18172 213.6
[M+K]+ 555.11106 222.4
[M+H-H2O]+ 499.14516 205.6
[M+HCOO]- 561.14610 225.0
[M+CH3COO]- 575.16175 238.5
[M+Na-2H]- 537.12257 244.0
[M]+ 516.14735 226.4
[M]- 516.14845 226.4
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.