PubChemLite - Dtxsid60895393 (C27H35F21)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(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

InChI

InChI=1S/C27H35F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h2-17H2,1H3

InChIKey

QJOIRFSOXHTWKX-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-henicosafluoroheptacosane

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]+	759.24764	227.2
[M+Na]+	781.22958	229.8
[M-H]-	757.23308	230.5
[M+NH4]+	776.27418	236.6
[M+K]+	797.20352	245.6
[M+H-H2O]+	741.23762	213.3
[M+HCOO]-	803.23856	242.2
[M+CH3COO]-	817.25421	278.8
[M+Na-2H]-	779.21503	221.5
[M]+	758.23981	225.1
[M]-	758.24091	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.24764

227.2

[M+Na]+

781.22958

229.8

[M-H]-

757.23308

230.5

[M+NH4]+

776.27418

236.6

[M+K]+

797.20352

245.6

[M+H-H2O]+

741.23762

213.3

[M+HCOO]-

803.23856

242.2

[M+CH3COO]-

817.25421

278.8

[M+Na-2H]-

779.21503

221.5

[M]+

758.23981

225.1

[M]-

758.24091

225.1

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

Dtxsid60895393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe