CID 492901

Retrohelioxanthin

Structural Information

Molecular Formula
C20H12O6
SMILES
C1C2=C(C(=C3C(=C2)C=CC4=C3OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1
InChI
InChI=1S/C20H12O6/c21-20-18-12(7-22-20)5-10-2-4-14-19(26-9-24-14)17(10)16(18)11-1-3-13-15(6-11)25-8-23-13/h1-6H,7-9H2
InChIKey
LUPBOBWJAIWMIH-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

348.0634 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07068 170.0
[M+Na]+ 371.05262 180.8
[M-H]- 347.05612 184.5
[M+NH4]+ 366.09722 185.6
[M+K]+ 387.02656 182.0
[M+H-H2O]+ 331.06066 168.8
[M+HCOO]- 393.06160 185.5
[M+CH3COO]- 407.07725 183.4
[M+Na-2H]- 369.03807 173.0
[M]+ 348.06285 177.2
[M]- 348.06395 177.2
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