CID 101244288

Wmh2n885cl

Structural Information

Molecular Formula
C22H24O12
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1
InChIKey
CJPIUMOCTBARLM-ZRRVXMDUSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.12677 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13405 207.4
[M+Na]+ 503.11599 210.8
[M-H]- 479.11949 210.5
[M+NH4]+ 498.16059 208.1
[M+K]+ 519.08993 212.6
[M+H-H2O]+ 463.12403 198.3
[M+HCOO]- 525.12497 210.8
[M+CH3COO]- 539.14062 231.2
[M+Na-2H]- 501.10144 204.4
[M]+ 480.12622 207.8
[M]- 480.12732 207.8
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.