CID 14809078

N-octadecanoyl-l-valine

Structural Information

Molecular Formula
C23H45NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C23H45NO3/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/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKey
SIPMISGYHBUSIB-QFIPXVFZSA-N
Compound name
(2S)-3-methyl-2-(octadecanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

383.33994 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.34722 208.5
[M+Na]+ 406.32916 207.0
[M-H]- 382.33266 204.3
[M+NH4]+ 401.37376 215.0
[M+K]+ 422.30310 203.7
[M+H-H2O]+ 366.33720 200.7
[M+HCOO]- 428.33814 215.8
[M+CH3COO]- 442.35379 227.0
[M+Na-2H]- 404.31461 201.3
[M]+ 383.33939 213.6
[M]- 383.34049 213.6
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