Dtxsid30895466 (C28H36F21I)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(CC(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)I

InChI

InChI=1S/C28H36F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(50)17-19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)49/h18H,2-17H2,1H3

InChIKey

DMVTXXYKJORHEJ-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodooctacosane

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]+	899.159926	263.3
[M+Na]+	921.141868	266.2
[M-H]-	897.145374	267.2
[M+NH4]+	916.186473	273.6
[M+K]+	937.115808	282.0
[M+H-H2O]+	881.149910	250.1
[M+HCOO]-	943.150851	274.7
[M+CH3COO]-	957.166501	284.2
[M+Na-2H]-	919.127316	255.6
[M]+	898.15210142	259.4
[M]-	898.15319858	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.159926

263.3

[M+Na]+

921.141868

266.2

[M-H]-

897.145374

267.2

[M+NH4]+

916.186473

273.6

[M+K]+

937.115808

282.0

[M+H-H2O]+

881.149910

250.1

[M+HCOO]-

943.150851

274.7

[M+CH3COO]-

957.166501

284.2

[M+Na-2H]-

919.127316

255.6

[M]+

898.15210142

259.4

[M]-

898.15319858

259.4

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

Dtxsid30895466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe