CID 9843898

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Structural Information

Molecular Formula
C22H46N3O3
SMILES
CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t20-/m1/s1
InChIKey
BMZYTDRMCBZVNH-HXUWFJFHSA-O
Compound name
[(2R)-3-carboxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

69
Patents

400.3539 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.36118 231.1
[M+Na]+ 423.34312 241.2
[M-H]- 399.34662 230.4
[M+NH4]+ 418.38772 231.8
[M+K]+ 439.31706 234.0
[M+H-H2O]+ 383.35116 200.4
[M+HCOO]- 445.35210 237.6
[M+CH3COO]- 459.36775 228.1
[M+Na-2H]- 421.32857 205.2
[M]+ 400.35335 225.3
[M]- 400.35445 225.3
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

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