CID 3053505

Phenethylamine, 3,4-diacetoxy-n-(2-phenethyl)-n-propyl-, fumarate (2:1)

Structural Information

Molecular Formula
C23H29NO4
SMILES
CCCN(CCC1=CC=CC=C1)CCC2=CC(=C(C=C2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H29NO4/c1-4-14-24(15-12-20-8-6-5-7-9-20)16-13-21-10-11-22(27-18(2)25)23(17-21)28-19(3)26/h5-11,17H,4,12-16H2,1-3H3
InChIKey
CXGRMZGNAZJGFO-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.20966 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.21694 196.2
[M+Na]+ 406.19888 199.6
[M-H]- 382.20238 203.1
[M+NH4]+ 401.24348 207.8
[M+K]+ 422.17282 197.4
[M+H-H2O]+ 366.20692 186.4
[M+HCOO]- 428.20786 218.1
[M+CH3COO]- 442.22351 226.3
[M+Na-2H]- 404.18433 195.2
[M]+ 383.20911 202.5
[M]- 383.21021 202.5
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.