CID 364332

Nsc630347

Structural Information

Molecular Formula
C23H19N3O5
SMILES
C1C2CC3CC1CC(C2)C3N4C(=O)C(=O)C(C(=O)C4=O)(C#N)C5=NC6=CC=CC=C6O5
InChI
InChI=1S/C23H19N3O5/c24-10-23(22-25-15-3-1-2-4-16(15)31-22)18(27)20(29)26(21(30)19(23)28)17-13-6-11-5-12(8-13)9-14(17)7-11/h1-4,11-14,17H,5-9H2
InChIKey
XPHSEXMVTWPVOG-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetraoxopiperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.13248 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13976 186.8
[M+Na]+ 440.12170 196.0
[M-H]- 416.12520 186.6
[M+NH4]+ 435.16630 200.6
[M+K]+ 456.09564 183.4
[M+H-H2O]+ 400.12974 171.0
[M+HCOO]- 462.13068 187.0
[M+CH3COO]- 476.14633 192.2
[M+Na-2H]- 438.10715 190.8
[M]+ 417.13193 184.4
[M]- 417.13303 184.4
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.