CID 52922069

N-linoleoyl valine

Structural Information

Molecular Formula
C23H41NO3
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1
InChIKey
OBXMQPZPFUXHDL-FQPCFBMWSA-N
Compound name
(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

379.30865 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.31593 205.5
[M+Na]+ 402.29787 204.8
[M-H]- 378.30137 201.5
[M+NH4]+ 397.34247 211.1
[M+K]+ 418.27181 200.3
[M+H-H2O]+ 362.30591 198.0
[M+HCOO]- 424.30685 212.9
[M+CH3COO]- 438.32250 224.2
[M+Na-2H]- 400.28332 198.4
[M]+ 379.30810 209.1
[M]- 379.30920 209.1
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

No patent data available for this compound.