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]+ 302.138676 169.1
[M+Na]+ 324.120618 175.6
[M-H]- 300.124124 175.7
[M+NH4]+ 319.165223 184.6
[M+K]+ 340.094558 173.0
[M+H-H2O]+ 284.128660 161.7
[M+HCOO]- 346.129601 185.3
[M+CH3COO]- 360.145251 199.4
[M+Na-2H]- 322.106066 170.2
[M]+ 301.13085142 167.0
[M]- 301.13194858 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