CID 21116159

15806-42-5

Structural Information

Molecular Formula
C20H37NO3
SMILES
CCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChI
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24/h16-17H,2-15,18H2,1H3,(H,21,22)(H,23,24)/b17-16-
InChIKey
BBTWPENPOIZEIL-MSUUIHNZSA-N
Compound name
(Z)-4-(hexadecylamino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

339.27734 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.284616 192.4
[M+Na]+ 362.266558 192.9
[M-H]- 338.270064 188.7
[M+NH4]+ 357.311163 204.8
[M+K]+ 378.240498 188.7
[M+H-H2O]+ 322.274600 184.9
[M+HCOO]- 384.275541 210.4
[M+CH3COO]- 398.291191 215.1
[M+Na-2H]- 360.252006 189.3
[M]+ 339.27679142 196.9
[M]- 339.27788858 196.9
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