PubChemLite - 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl (z)-octadec-9-enoate (C32H37F25O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(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

InChI

InChI=1S/C32H37F25O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(58)59-19-18-21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)29(49,50)30(51,52)31(53,54)32(55,56)57/h9-10H,2-8,11-19H2,1H3/b10-9-

InChIKey

VYLWWDFWFFKPCT-KTKRTIGZSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl (Z)-octadec-9-enoate

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]+	929.24672	251.5
[M+Na]+	951.22866	253.2
[M-H]-	927.23216	259.8
[M+NH4]+	946.27326	264.6
[M+K]+	967.20260	271.5
[M+H-H2O]+	911.23670	237.0
[M+HCOO]-	973.23764	263.8
[M+CH3COO]-	987.25329	291.7
[M+Na-2H]-	949.21411	246.3
[M]+	928.23889	249.9
[M]-	928.23999	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.24672

251.5

[M+Na]+

951.22866

253.2

[M-H]-

927.23216

259.8

[M+NH4]+

946.27326

264.6

[M+K]+

967.20260

271.5

[M+H-H2O]+

911.23670

237.0

[M+HCOO]-

973.23764

263.8

[M+CH3COO]-

987.25329

291.7

[M+Na-2H]-

949.21411

246.3

[M]+

928.23889

249.9

[M]-

928.23999

249.9

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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl (z)-octadec-9-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe