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

59
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 190.2
[M+Na]+ 396.17815 201.5
[M+NH4]+ 391.22275 195.6
[M+K]+ 412.15209 195.8
[M-H]- 372.18165 192.9
[M+Na-2H]- 394.16360 196.4
[M]+ 373.18838 192.5
[M]- 373.18948 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe