CID 100064

Refchem:99061

Structural Information

Molecular Formula
C23H25NO7
SMILES
CC(=O)NC1CCC2=C(C(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C=O
InChI
InChI=1S/C23H25NO7/c1-12(26)24-17-8-6-14-16(11-25)21(29-3)23(31-5)22(30-4)20(14)13-7-9-19(28-2)18(27)10-15(13)17/h7,9-11,17H,6,8H2,1-5H3,(H,24,26)
InChIKey
JUWAUXATKRGHCK-UHFFFAOYSA-N
Compound name
N-(4-formyl-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

427.16312 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.17040 199.0
[M+Na]+ 450.15234 207.0
[M-H]- 426.15584 207.7
[M+NH4]+ 445.19694 210.0
[M+K]+ 466.12628 212.3
[M+H-H2O]+ 410.16038 195.7
[M+HCOO]- 472.16132 216.0
[M+CH3COO]- 486.17697 236.2
[M+Na-2H]- 448.13779 198.9
[M]+ 427.16257 202.9
[M]- 427.16367 202.9
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

No patent data available for this compound.