CID 40698

Brn 2751236

Structural Information

Molecular Formula
C17H27NO4
SMILES
CCOC(=O)C1=C(C=CC(=C1OCC(CNC)O)C(C)C)C
InChI
InChI=1S/C17H27NO4/c1-6-21-17(20)15-12(4)7-8-14(11(2)3)16(15)22-10-13(19)9-18-5/h7-8,11,13,18-19H,6,9-10H2,1-5H3
InChIKey
IZNBPULXWXVBDC-UHFFFAOYSA-N
Compound name
ethyl 2-[2-hydroxy-3-(methylamino)propoxy]-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 175.9
[M+Na]+ 332.18322 180.6
[M-H]- 308.18672 177.8
[M+NH4]+ 327.22782 190.1
[M+K]+ 348.15716 179.3
[M+H-H2O]+ 292.19126 168.9
[M+HCOO]- 354.19220 195.4
[M+CH3COO]- 368.20785 210.7
[M+Na-2H]- 330.16867 173.9
[M]+ 309.19345 180.3
[M]- 309.19455 180.3
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.