CID 139597380

N-(carboxymethyl)-3-[[2-[(perfluorotetradecyl)ethylthio]acetyl]amino]-n,n-dimethyl-1-propanaminium

Structural Information

Molecular Formula
C25H22F29N2O3S
SMILES
C[N+](C)(CCCNC(=O)CSCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C25H21F29N2O3S/c1-56(2,8-11(58)59)6-3-5-55-10(57)9-60-7-4-12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)22(46,47)23(48,49)24(50,51)25(52,53)54/h3-9H2,1-2H3,(H-,55,57,58,59)/p+1
InChIKey
UUEANJVAKPUDGY-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

981.0888 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.09608 266.0
[M+Na]+ 1004.0780 266.5
[M-H]- 980.08152 280.7
[M+NH4]+ 999.12262 278.6
[M+K]+ 1020.0520 282.8
[M+H-H2O]+ 964.08606 247.8
[M+HCOO]- 1026.0870 276.2
[M+CH3COO]- 1040.1027 284.1
[M+Na-2H]- 1002.0635 262.4
[M]+ 981.08825 262.0
[M]- 981.08935 262.0
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.