CID 53481662

Pentacosanoylglycine

Structural Information

Molecular Formula
C27H53NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChI
InChI=1S/C27H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)28-25-27(30)31/h2-25H2,1H3,(H,28,29)(H,30,31)
InChIKey
VUYRTQJMRATAFS-UHFFFAOYSA-N
Compound name
2-(pentacosanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

439.40256 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.40984 223.8
[M+Na]+ 462.39178 221.0
[M-H]- 438.39528 218.6
[M+NH4]+ 457.43638 228.1
[M+K]+ 478.36572 215.7
[M+H-H2O]+ 422.39982 215.0
[M+HCOO]- 484.40076 235.3
[M+CH3COO]- 498.41641 237.1
[M+Na-2H]- 460.37723 217.2
[M]+ 439.40201 227.6
[M]- 439.40311 227.6
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

patents stripe