CID 50912

69844-11-7

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C22H26N2O4/c1-3-23(4-2)11-12-28-22(27)14-7-9-17(10-8-14)24-20(25)18-15-5-6-16(13-15)19(18)21(24)26/h5-10,15-16,18-19H,3-4,11-13H2,1-2H3
InChIKey
LENSMXGQOJOPCD-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 191.6
[M+Na]+ 405.17849 199.0
[M+NH4]+ 400.22309 198.1
[M+K]+ 421.15243 199.2
[M-H]- 381.18199 192.7
[M+Na-2H]- 403.16394 190.9
[M]+ 382.18872 192.5
[M]- 382.18982 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.