CID 122201415

Aurantiumal

Structural Information

Molecular Formula
C21H22O5
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC(C)(C)C=O
InChI
InChI=1S/C21H22O5/c1-14(6-9-21(2,3)13-22)7-10-25-20-15-4-5-19(23)26-18(15)12-17-16(20)8-11-24-17/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b14-7+
InChIKey
JBBNVKWFZYFPIG-VGOFMYFVSA-N
Compound name
(E)-2,2,5-trimethyl-7-(7-oxofuro[3,2-g]chromen-4-yl)oxyhept-5-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 184.4
[M+Na]+ 377.13595 193.7
[M-H]- 353.13945 191.6
[M+NH4]+ 372.18055 198.9
[M+K]+ 393.10989 191.8
[M+H-H2O]+ 337.14399 178.3
[M+HCOO]- 399.14493 203.7
[M+CH3COO]- 413.16058 214.6
[M+Na-2H]- 375.12140 190.0
[M]+ 354.14618 194.4
[M]- 354.14728 194.4
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.