CID 130184

Palmitoyl tetrapeptide

Structural Information

Molecular Formula
C29H53N5O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C29H53N5O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(38)32-22(18-35)27(40)34-23(19-36)28(41)33-21(17-24(30)37)26(39)31-20(2)29(42)43/h20-23,35-36H,3-19H2,1-2H3,(H2,30,37)(H,31,39)(H,32,38)(H,33,41)(H,34,40)(H,42,43)/t20-,21-,22-,23-/m0/s1
InChIKey
MFYAQFYIDXXKQG-MLCQCVOFSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

664
Patents

615.38434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.39162 237.9
[M+Na]+ 638.37356 249.2
[M-H]- 614.37706 250.1
[M+NH4]+ 633.41816 244.2
[M+K]+ 654.34750 245.4
[M+H-H2O]+ 598.38160 235.5
[M+HCOO]- 660.38254 215.1
[M+CH3COO]- 674.39819 273.8
[M+Na-2H]- 636.35901 227.1
[M]+ 615.38379 224.4
[M]- 615.38489 224.4
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