CID 20348793

7c-aglycone

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCC(=O)O
InChI
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-
InChIKey
BCNIZSHMXASUGF-XFFZJAGNSA-N
Compound name
(Z)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

26
Patents

298.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 168.6
[M+Na]+ 321.10972 180.4
[M+NH4]+ 316.15432 174.7
[M+K]+ 337.08366 174.4
[M-H]- 297.11322 169.0
[M+Na-2H]- 319.09517 171.4
[M]+ 298.11995 170.1
[M]- 298.12105 170.1
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