CID 16074356

Schembl5794318

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CC(=O)NC1=NC=C(C=C1)C#CCCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C21H24N2O4/c1-15(24)23-19-10-9-16(14-22-19)6-4-5-11-21(17-7-2-3-8-17)13-18(25)12-20(26)27-21/h9-10,14,17H,2-3,5,7-8,11-13H2,1H3,(H,22,23,24)
InChIKey
CTMZZNBGLVIAAA-UHFFFAOYSA-N
Compound name
N-[5-[4-(2-cyclopentyl-4,6-dioxooxan-2-yl)but-1-ynyl]pyridin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

368.1736 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.5
[M+Na]+ 391.16282 195.4
[M-H]- 367.16632 193.3
[M+NH4]+ 386.20742 199.2
[M+K]+ 407.13676 188.4
[M+H-H2O]+ 351.17086 173.7
[M+HCOO]- 413.17180 199.4
[M+CH3COO]- 427.18745 219.2
[M+Na-2H]- 389.14827 186.3
[M]+ 368.17305 179.8
[M]- 368.17415 179.8
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.