CID 154700043

Ns00117754

Structural Information

Molecular Formula
C22H22O10
SMILES
COC1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-29-19-14(23)12-4-2-3-5-13(12)31-18(19)10-6-8-11(9-7-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,18?,19?,20-,22+/m0/s1
InChIKey
WDDSPDYCSXOPOD-DRAIGCMDSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12858 199.9
[M+Na]+ 469.11052 204.3
[M-H]- 445.11402 206.5
[M+NH4]+ 464.15512 203.8
[M+K]+ 485.08446 205.0
[M+H-H2O]+ 429.11856 190.5
[M+HCOO]- 491.11950 208.0
[M+CH3COO]- 505.13515 226.9
[M+Na-2H]- 467.09597 198.8
[M]+ 446.12075 200.7
[M]- 446.12185 200.7
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.