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]+ 310.201276 175.9
[M+Na]+ 332.183218 180.6
[M-H]- 308.186724 177.8
[M+NH4]+ 327.227823 190.1
[M+K]+ 348.157158 179.3
[M+H-H2O]+ 292.191260 168.9
[M+HCOO]- 354.192201 195.4
[M+CH3COO]- 368.207851 210.7
[M+Na-2H]- 330.168666 173.9
[M]+ 309.19345142 180.3
[M]- 309.19454858 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.