CID 13800125

Trimethoxydobutamine

Structural Information

Molecular Formula
C21H29NO3
SMILES
CC(CCC1=CC=C(C=C1)OC)NCCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C21H29NO3/c1-16(5-6-17-7-10-19(23-2)11-8-17)22-14-13-18-9-12-20(24-3)21(15-18)25-4/h7-12,15-16,22H,5-6,13-14H2,1-4H3
InChIKey
FRJMDYSVLCJWQC-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

343.21475 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 186.0
[M+Na]+ 366.20397 198.6
[M+NH4]+ 361.24857 193.1
[M+K]+ 382.17791 190.5
[M-H]- 342.20747 190.6
[M+Na-2H]- 364.18942 193.2
[M]+ 343.21420 189.1
[M]- 343.21530 189.1
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