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

10
Patents

354.14673 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 184.4
[M+Na]+ 377.135948 193.7
[M-H]- 353.139454 191.6
[M+NH4]+ 372.180553 198.9
[M+K]+ 393.109888 191.8
[M+H-H2O]+ 337.143990 178.3
[M+HCOO]- 399.144931 203.7
[M+CH3COO]- 413.160581 214.6
[M+Na-2H]- 375.121396 190.0
[M]+ 354.14618142 194.4
[M]- 354.14727858 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

patents stripe