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
1
Annotation Hits

0
References

18
Patents

298.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 166.8
[M+Na]+ 321.109718 174.3
[M-H]- 297.113224 169.9
[M+NH4]+ 316.154323 182.7
[M+K]+ 337.083658 170.0
[M+H-H2O]+ 281.117760 160.6
[M+HCOO]- 343.118701 184.8
[M+CH3COO]- 357.134351 204.6
[M+Na-2H]- 319.095166 167.2
[M]+ 298.11995142 168.6
[M]- 298.12104858 168.6
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