CID 58537978

Spiropidion

Structural Information

Molecular Formula
C21H27ClN2O5
SMILES
CCOC(=O)OC1=C(C(=O)N(C12CCN(CC2)OC)C)C3=C(C=C(C=C3C)Cl)C
InChI
InChI=1S/C21H27ClN2O5/c1-6-28-20(26)29-18-17(16-13(2)11-15(22)12-14(16)3)19(25)23(4)21(18)7-9-24(27-5)10-8-21/h11-12H,6-10H2,1-5H3
InChIKey
WOPFPAIGRGHWAQ-UHFFFAOYSA-N
Compound name
[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2511
Patents

422.16086 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16814 197.0
[M+Na]+ 445.15008 206.1
[M-H]- 421.15358 203.6
[M+NH4]+ 440.19468 210.2
[M+K]+ 461.12402 201.9
[M+H-H2O]+ 405.15812 189.2
[M+HCOO]- 467.15906 208.4
[M+CH3COO]- 481.17471 225.7
[M+Na-2H]- 443.13553 193.3
[M]+ 422.16031 203.0
[M]- 422.16141 203.0
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