CID 4189536

Methyl 4-(octadecyloxy)benzoate

Structural Information

Molecular Formula
C26H44O3
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25-21-19-24(20-22-25)26(27)28-2/h19-22H,3-18,23H2,1-2H3
InChIKey
NRYXPVLDVKIIMD-UHFFFAOYSA-N
Compound name
methyl 4-octadecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

404.32904 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 210.3
[M+Na]+ 427.31826 211.2
[M-H]- 403.32176 210.9
[M+NH4]+ 422.36286 221.2
[M+K]+ 443.29220 206.6
[M+H-H2O]+ 387.32630 201.1
[M+HCOO]- 449.32724 228.9
[M+CH3COO]- 463.34289 228.4
[M+Na-2H]- 425.30371 207.3
[M]+ 404.32849 219.6
[M]- 404.32959 219.6
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