CID 71503400

Cu-cpt22

Structural Information

Molecular Formula
C19H22O7
SMILES
CCCCCCOC(=O)C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)OC)O
InChI
InChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)
InChIKey
UBQFTTUFRSSOHE-UHFFFAOYSA-N
Compound name
hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

362.13657 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14385 178.9
[M+Na]+ 385.12579 188.5
[M+NH4]+ 380.17039 182.4
[M+K]+ 401.09973 185.7
[M-H]- 361.12929 177.7
[M+Na-2H]- 383.11124 180.6
[M]+ 362.13602 179.7
[M]- 362.13712 179.7
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