CID 100173

57866-21-4

Structural Information

Molecular Formula
C20H21NO6
SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)O
InChI
InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-16(24)19(25)20(27-3)18(11)12-5-7-17(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22)
InChIKey
DEIXKZGDCOFYAR-UHFFFAOYSA-N
Compound name
N-(2,3-dihydroxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

371.1369 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14418 186.0
[M+Na]+ 394.12612 191.9
[M+NH4]+ 389.17072 189.3
[M+K]+ 410.10006 190.2
[M-H]- 370.12962 186.2
[M+Na-2H]- 392.11157 186.7
[M]+ 371.13635 186.8
[M]- 371.13745 186.8
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