CID 76964688

881376-42-7

Structural Information

Molecular Formula
C18H22N2O5
SMILES
CCC1=CC(=CC(=C1C2C(=O)N3CCOCCN3C2=O)CC)C(=O)O
InChI
InChI=1S/C18H22N2O5/c1-3-11-9-13(18(23)24)10-12(4-2)14(11)15-16(21)19-5-7-25-8-6-20(19)17(15)22/h9-10,15H,3-8H2,1-2H3,(H,23,24)
InChIKey
PZURTZWDEUDQOT-UHFFFAOYSA-N
Compound name
4-(7,9-dioxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-3,5-diethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15286 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 178.8
[M+Na]+ 369.14208 184.6
[M-H]- 345.14558 184.3
[M+NH4]+ 364.18668 189.6
[M+K]+ 385.11602 186.1
[M+H-H2O]+ 329.15012 171.0
[M+HCOO]- 391.15106 191.7
[M+CH3COO]- 405.16671 212.5
[M+Na-2H]- 367.12753 176.3
[M]+ 346.15231 176.6
[M]- 346.15341 176.6
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.