CID 3040532

1-oxa-8-azaspiro(4.5)dec-3-ene-4-carboxylic acid, 3-methyl-2-oxo-8-(phenylmethyl)-, sodium salt

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC1=C(C2(CCN(CC2)CC3=CC=CC=C3)OC1=O)C(=O)O
InChI
InChI=1S/C17H19NO4/c1-12-14(15(19)20)17(22-16(12)21)7-9-18(10-8-17)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,20)
InChIKey
JVGMITXQEUQWKQ-UHFFFAOYSA-N
Compound name
8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.1314 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 169.1
[M+Na]+ 324.12062 175.6
[M-H]- 300.12412 175.7
[M+NH4]+ 319.16522 184.6
[M+K]+ 340.09456 173.0
[M+H-H2O]+ 284.12866 161.7
[M+HCOO]- 346.12960 185.3
[M+CH3COO]- 360.14525 199.4
[M+Na-2H]- 322.10607 170.2
[M]+ 301.13085 167.0
[M]- 301.13195 167.0
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

patents stripe