CID 101244286

2df93p5fjy

Structural Information

Molecular Formula
C22H24O12
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
InChIKey
PSOMCIRLFFROES-FDRKUGEKSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
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 208.1
[M+Na]+ 503.11599 216.7
[M+NH4]+ 498.16059 209.4
[M+K]+ 519.08993 217.3
[M-H]- 479.11949 210.5
[M+Na-2H]- 501.10144 205.8
[M]+ 480.12622 209.4
[M]- 480.12732 209.4
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

patents stripe