CID 6438903

T-686

Structural Information

Molecular Formula
C21H19NO5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/2\C(=C/C3=CC=CC=C3)\C(=O)NC2=O
InChI
InChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+
InChIKey
YQALUFAJAWGTQV-KAVGSWPWSA-N
Compound name
(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

64
Patents

365.1263 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13358 185.0
[M+Na]+ 388.11552 193.2
[M-H]- 364.11902 192.7
[M+NH4]+ 383.16012 197.3
[M+K]+ 404.08946 187.6
[M+H-H2O]+ 348.12356 176.3
[M+HCOO]- 410.12450 205.1
[M+CH3COO]- 424.14015 213.0
[M+Na-2H]- 386.10097 182.8
[M]+ 365.12575 187.0
[M]- 365.12685 187.0
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