CID 199688

1-propanol, 3-((3,4-dimethoxyphenethyl)methylamino)-1,1-diphenyl-2-methyl-, oxalate, hydrate

Structural Information

Molecular Formula
C27H33NO3
SMILES
CC(CN(C)CCC1=CC(=C(C=C1)OC)OC)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C27H33NO3/c1-21(20-28(2)18-17-22-15-16-25(30-3)26(19-22)31-4)27(29,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21,29H,17-18,20H2,1-4H3
InChIKey
WQLMWXSTWRMCAH-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methyl-1,1-diphenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.24603 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25331 206.3
[M+Na]+ 442.23525 208.6
[M-H]- 418.23875 214.7
[M+NH4]+ 437.27985 215.2
[M+K]+ 458.20919 205.0
[M+H-H2O]+ 402.24329 195.6
[M+HCOO]- 464.24423 225.3
[M+CH3COO]- 478.25988 231.9
[M+Na-2H]- 440.22070 207.4
[M]+ 419.24548 209.5
[M]- 419.24658 209.5
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.