Zpjokrfogkcnba-uhfffaoysa-n (C23H23F25N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CCCNCC(CC(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)O)CCC(=O)O

InChI

InChI=1S/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53)

InChIKey

ZPJOKRFOGKCNBA-UHFFFAOYSA-N

Compound name

3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	851.138176	226.3
[M+Na]+	873.120118	229.6
[M-H]-	849.123624	241.2
[M+NH4]+	868.164723	239.0
[M+K]+	889.094058	245.3
[M+H-H2O]+	833.128160	211.5
[M+HCOO]-	895.129101	233.6
[M+CH3COO]-	909.144751	283.6
[M+Na-2H]-	871.105566	224.1
[M]+	850.13035142	221.1
[M]-	850.13144858	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.138176

226.3

[M+Na]+

873.120118

229.6

[M-H]-

849.123624

241.2

[M+NH4]+

868.164723

239.0

[M+K]+

889.094058

245.3

[M+H-H2O]+

833.128160

211.5

[M+HCOO]-

895.129101

233.6

[M+CH3COO]-

909.144751

283.6

[M+Na-2H]-

871.105566

224.1

[M]+

850.13035142

221.1

[M]-

850.13144858

221.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zpjokrfogkcnba-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe