CID 44559783

Neochilenin

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-21-17(28)15-11(26)5-9(24)6-13(15)32-20(21)8-2-3-12(10(25)4-8)33-22-19(30)18(29)16(27)14(7-23)34-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1
InChIKey
PCBCGLHWIGZJQI-UKWZQOBBSA-N
Compound name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.1111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 208.3
[M+Na]+ 501.10032 214.6
[M-H]- 477.10382 212.7
[M+NH4]+ 496.14492 209.6
[M+K]+ 517.07426 215.7
[M+H-H2O]+ 461.10836 198.5
[M+HCOO]- 523.10930 215.4
[M+CH3COO]- 537.12495 230.8
[M+Na-2H]- 499.08577 207.0
[M]+ 478.11055 212.3
[M]- 478.11165 212.3
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.