CID 40648

53206-82-9

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(CN(C)C)O)C(=O)OC
InChI
InChI=1S/C17H27NO4/c1-11(2)14-8-7-12(3)15(17(20)21-6)16(14)22-10-13(19)9-18(4)5/h7-8,11,13,19H,9-10H2,1-6H3
InChIKey
SCYNDZYCBJLQDA-UHFFFAOYSA-N
Compound name
methyl 2-[3-(dimethylamino)-2-hydroxypropoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 175.0
[M+Na]+ 332.18322 180.0
[M-H]- 308.18672 178.5
[M+NH4]+ 327.22782 189.9
[M+K]+ 348.15716 180.0
[M+H-H2O]+ 292.19126 168.0
[M+HCOO]- 354.19220 195.0
[M+CH3COO]- 368.20785 214.1
[M+Na-2H]- 330.16867 172.4
[M]+ 309.19345 180.8
[M]- 309.19455 180.8
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.