CID 155178

68792-49-4

Structural Information

Molecular Formula
C23H37NO3
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)24-21(23(26)27)19-20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1
InChIKey
GFNNQTYRJPFJGX-NRFANRHFSA-N
Compound name
(2S)-3-phenyl-2-(tetradecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

375.27734 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.28462 200.6
[M+Na]+ 398.26656 200.2
[M-H]- 374.27006 200.1
[M+NH4]+ 393.31116 211.0
[M+K]+ 414.24050 195.9
[M+H-H2O]+ 358.27460 191.8
[M+HCOO]- 420.27554 217.9
[M+CH3COO]- 434.29119 221.8
[M+Na-2H]- 396.25201 197.3
[M]+ 375.27679 203.7
[M]- 375.27789 203.7
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