PubChemLite - 3z,6z,9z,12z,15z,19z,22z,25z,28z-hentriacontanonaene (C31H46)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C31H46/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31H,3-4,9-10,15-16,21-22,27-28,30H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-

InChIKey

QBQCAYTWEQRERN-VHUCEKMMSA-N

Compound name

(3Z,6Z,9Z,12Z,15Z,19Z,22Z,25Z,28Z)-hentriaconta-3,6,9,12,15,19,22,25,28-nonaene

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]+	419.36723	215.1
[M+Na]+	441.34917	215.5
[M-H]-	417.35267	211.4
[M+NH4]+	436.39377	215.5
[M+K]+	457.32311	203.3
[M+H-H2O]+	401.35721	207.3
[M+HCOO]-	463.35815	235.1
[M+CH3COO]-	477.37380	229.2
[M+Na-2H]-	439.33462	209.6
[M]+	418.35940	219.0
[M]-	418.36050	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.36723

215.1

[M+Na]+

441.34917

215.5

[M-H]-

417.35267

211.4

[M+NH4]+

436.39377

215.5

[M+K]+

457.32311

203.3

[M+H-H2O]+

401.35721

207.3

[M+HCOO]-

463.35815

235.1

[M+CH3COO]-

477.37380

229.2

[M+Na-2H]-

439.33462

209.6

[M]+

418.35940

219.0

[M]-

418.36050

219.0

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

3z,6z,9z,12z,15z,19z,22z,25z,28z-hentriacontanonaene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe