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]+ 310.201276 175.0
[M+Na]+ 332.183218 180.0
[M-H]- 308.186724 178.5
[M+NH4]+ 327.227823 189.9
[M+K]+ 348.157158 180.0
[M+H-H2O]+ 292.191260 168.0
[M+HCOO]- 354.192201 195.0
[M+CH3COO]- 368.207851 214.1
[M+Na-2H]- 330.168666 172.4
[M]+ 309.19345142 180.8
[M]- 309.19454858 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.