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 194.0
[M+Na]+ 405.17849 199.8
[M-H]- 381.18199 201.3
[M+NH4]+ 400.22309 212.6
[M+K]+ 421.15243 196.7
[M+H-H2O]+ 365.18653 188.1
[M+HCOO]- 427.18747 213.2
[M+CH3COO]- 441.20312 226.3
[M+Na-2H]- 403.16394 189.4
[M]+ 382.18872 199.2
[M]- 382.18982 199.2
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.