CID 9969573

3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl carbonate

Structural Information

Molecular Formula
C21H27NO5
SMILES
CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C
InChI
InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)
InChIKey
CLSVJBIHYWPGQY-UHFFFAOYSA-N
Compound name
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

119
References

25527
Patents

373.18893 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.196206 188.9
[M+Na]+ 396.178148 195.1
[M-H]- 372.181654 194.9
[M+NH4]+ 391.222753 203.3
[M+K]+ 412.152088 191.6
[M+H-H2O]+ 356.186190 181.2
[M+HCOO]- 418.187131 204.7
[M+CH3COO]- 432.202781 214.6
[M+Na-2H]- 394.163596 186.4
[M]+ 373.18838142 189.6
[M]- 373.18947858 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe