CID 13685295

3077-27-8

Structural Information

Molecular Formula
C22H41NO3
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChI
InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)/b19-18-
InChIKey
NWODYZCQADERLP-HNENSFHCSA-N
Compound name
(Z)-4-(octadecylamino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

367.30865 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.31593 201.1
[M+Na]+ 390.29787 200.7
[M-H]- 366.30137 197.0
[M+NH4]+ 385.34247 212.4
[M+K]+ 406.27181 196.1
[M+H-H2O]+ 350.30591 193.3
[M+HCOO]- 412.30685 218.4
[M+CH3COO]- 426.32250 221.0
[M+Na-2H]- 388.28332 197.0
[M]+ 367.30810 206.4
[M]- 367.30920 206.4
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