CID 78729

5026-65-3

Structural Information

Molecular Formula
C23H38O5
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
InChIKey
TYCUSKFOGZNIBO-UHFFFAOYSA-N
Compound name
hexadecyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1275
Patents

394.2719 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.27918 201.7
[M+Na]+ 417.26112 204.0
[M-H]- 393.26462 199.4
[M+NH4]+ 412.30572 211.2
[M+K]+ 433.23506 199.1
[M+H-H2O]+ 377.26916 193.8
[M+HCOO]- 439.27010 217.1
[M+CH3COO]- 453.28575 218.8
[M+Na-2H]- 415.24657 197.8
[M]+ 394.27135 207.9
[M]- 394.27245 207.9
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