CID 134748

294882-33-0

Structural Information

Molecular Formula
C21H27NO5
SMILES
CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)NC
InChI
InChI=1S/C21H27NO5/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4/h7-13,22H,6,14H2,1-5H3
InChIKey
ZFPDLGDYDUPYEZ-UHFFFAOYSA-N
Compound name
[2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

71
Patents

373.18893 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 190.1
[M+Na]+ 396.17815 195.3
[M-H]- 372.18165 196.6
[M+NH4]+ 391.22275 201.9
[M+K]+ 412.15209 193.7
[M+H-H2O]+ 356.18619 181.2
[M+HCOO]- 418.18713 211.7
[M+CH3COO]- 432.20278 221.6
[M+Na-2H]- 394.16360 192.7
[M]+ 373.18838 197.3
[M]- 373.18948 197.3
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.