CID 40656

53206-90-9

Structural Information

Molecular Formula
C18H28N2O4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(=O)NCCN(C)C)C(=O)OC
InChI
InChI=1S/C18H28N2O4/c1-12(2)14-8-7-13(3)16(18(22)23-6)17(14)24-11-15(21)19-9-10-20(4)5/h7-8,12H,9-11H2,1-6H3,(H,19,21)
InChIKey
PDOLRXVBUWVQQX-UHFFFAOYSA-N
Compound name
methyl 2-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.2049 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.21218 182.9
[M+Na]+ 359.19412 187.2
[M-H]- 335.19762 187.5
[M+NH4]+ 354.23872 196.9
[M+K]+ 375.16806 187.4
[M+H-H2O]+ 319.20216 175.0
[M+HCOO]- 381.20310 205.2
[M+CH3COO]- 395.21875 223.2
[M+Na-2H]- 357.17957 180.5
[M]+ 336.20435 189.3
[M]- 336.20545 189.3
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.