CID 3020770

4-[bis(2-ethylhexyl)amino]-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C20H37NO3
SMILES
CCCCC(CC)CN(CC(CC)CCCC)C(=O)C=CC(=O)O
InChI
InChI=1S/C20H37NO3/c1-5-9-11-17(7-3)15-21(19(22)13-14-20(23)24)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,23,24)
InChIKey
NKMCVFGPISGASH-UHFFFAOYSA-N
Compound name
4-[bis(2-ethylhexyl)amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

339.27734 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.284616 193.5
[M+Na]+ 362.266558 194.0
[M-H]- 338.270064 191.6
[M+NH4]+ 357.311163 206.6
[M+K]+ 378.240498 192.2
[M+H-H2O]+ 322.274600 186.4
[M+HCOO]- 384.275541 210.1
[M+CH3COO]- 398.291191 220.1
[M+Na-2H]- 360.252006 187.2
[M]+ 339.27679142 198.1
[M]- 339.27788858 198.1
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