PubChemLite - Dtxsid60895414 (C29H39F21)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(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/C29H39F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)29(48,49)50/h2-19H2,1H3

InChIKey

RAYVCZDHWHRTKY-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-henicosafluorononacosane

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]+	787.27895	233.8
[M+Na]+	809.26089	236.1
[M-H]-	785.26439	236.5
[M+NH4]+	804.30549	243.1
[M+K]+	825.23483	252.6
[M+H-H2O]+	769.26893	219.7
[M+HCOO]-	831.26987	248.2
[M+CH3COO]-	845.28552	282.9
[M+Na-2H]-	807.24634	227.3
[M]+	786.27112	231.7
[M]-	786.27222	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.27895

233.8

[M+Na]+

809.26089

236.1

[M-H]-

785.26439

236.5

[M+NH4]+

804.30549

243.1

[M+K]+

825.23483

252.6

[M+H-H2O]+

769.26893

219.7

[M+HCOO]-

831.26987

248.2

[M+CH3COO]-

845.28552

282.9

[M+Na-2H]-

807.24634

227.3

[M]+

786.27112

231.7

[M]-

786.27222

231.7

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

Dtxsid60895414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe