CID 3016054

39186-68-0

Structural Information

Molecular Formula
C18H22F15N2O5
SMILES
C(CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[N+](CCC(=O)O)(CCO)CCO
InChI
InChI=1S/C18H21F15N2O5/c19-12(20,11(40)34-3-1-4-35(6-8-36,7-9-37)5-2-10(38)39)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h36-37H,1-9H2,(H-,34,38,39,40)/p+1
InChIKey
NDJKKOPEKQOQAS-UHFFFAOYSA-O
Compound name
2-carboxyethyl-bis(2-hydroxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

631.1289 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.13618 206.8
[M+Na]+ 654.11812 210.1
[M-H]- 630.12162 219.3
[M+NH4]+ 649.16272 214.4
[M+K]+ 670.09206 216.9
[M+H-H2O]+ 614.12616 188.9
[M+HCOO]- 676.12710 218.6
[M+CH3COO]- 690.14275 250.6
[M+Na-2H]- 652.10357 199.9
[M]+ 631.12835 199.0
[M]- 631.12945 199.0
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

No patent data available for this compound.