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 183.1
[M+Na]+ 369.14208 191.2
[M+NH4]+ 364.18668 187.1
[M+K]+ 385.11602 190.2
[M-H]- 345.14558 184.1
[M+Na-2H]- 367.12753 183.1
[M]+ 346.15231 184.1
[M]- 346.15341 184.1
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.