CID 15475975

Benzoic acid, 3-amino-4-(1-methylethoxy)-, hexadecyl ester

Structural Information

Molecular Formula
C26H45NO3
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)OC(C)C)N
InChI
InChI=1S/C26H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-26(28)23-18-19-25(24(27)21-23)30-22(2)3/h18-19,21-22H,4-17,20,27H2,1-3H3
InChIKey
PTYHPOBRZDGZNH-UHFFFAOYSA-N
Compound name
hexadecyl 3-amino-4-propan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

419.33994 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.34722 214.6
[M+Na]+ 442.32916 215.2
[M-H]- 418.33266 215.0
[M+NH4]+ 437.37376 224.4
[M+K]+ 458.30310 210.9
[M+H-H2O]+ 402.33720 205.3
[M+HCOO]- 464.33814 232.5
[M+CH3COO]- 478.35379 234.8
[M+Na-2H]- 440.31461 209.0
[M]+ 419.33939 221.8
[M]- 419.34049 221.8
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.