CID 14574409

[3-carboxy-2-(4-phenylbutanoyloxy)propyl]-trimethylazanium

Structural Information

Molecular Formula
C17H26NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC1=CC=CC=C1
InChI
InChI=1S/C17H25NO4/c1-18(2,3)13-15(12-16(19)20)22-17(21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/p+1
InChIKey
AEOYRSISBCASMX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-phenylbutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1862 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19348 174.1
[M+Na]+ 331.17542 177.1
[M-H]- 307.17892 176.9
[M+NH4]+ 326.22002 188.1
[M+K]+ 347.14936 170.3
[M+H-H2O]+ 291.18346 169.9
[M+HCOO]- 353.18440 193.3
[M+CH3COO]- 367.20005 201.4
[M+Na-2H]- 329.16087 178.2
[M]+ 308.18565 176.2
[M]- 308.18675 176.2
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.