CID 52922076

N-hexadecanoyl-histidine

Structural Information

Molecular Formula
C22H39N3O3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t20-/m0/s1
InChIKey
XHUZOURAPKCNRA-FQEVSTJZSA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

393.29913 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.30641 204.3
[M+Na]+ 416.28835 203.6
[M-H]- 392.29185 200.0
[M+NH4]+ 411.33295 212.4
[M+K]+ 432.26229 199.0
[M+H-H2O]+ 376.29639 194.4
[M+HCOO]- 438.29733 218.7
[M+CH3COO]- 452.31298 221.5
[M+Na-2H]- 414.27380 199.5
[M]+ 393.29858 206.9
[M]- 393.29968 206.9
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