CID 6009745

Hexadecyl hydrogen maleate

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O
InChI
InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22/h16-17H,2-15,18H2,1H3,(H,21,22)/b17-16+
InChIKey
YXIQOXQGELPIFQ-WUKNDPDISA-N
Compound name
(E)-4-hexadecoxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

340.26135 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.26863 191.4
[M+Na]+ 363.25057 192.8
[M-H]- 339.25407 187.8
[M+NH4]+ 358.29517 204.2
[M+K]+ 379.22451 189.1
[M+H-H2O]+ 323.25861 184.3
[M+HCOO]- 385.25955 208.7
[M+CH3COO]- 399.27520 212.0
[M+Na-2H]- 361.23602 188.2
[M]+ 340.26080 198.3
[M]- 340.26190 198.3
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

patents stripe