Hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate (C32H46O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O

InChI

InChI=1S/C32H46O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-/m1/s1

InChIKey

VOTCRAFVNCQSEW-WVJLMEJVSA-N

Compound name

(2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoic acid

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]+	479.351976	220.6
[M+Na]+	501.333918	231.6
[M-H]-	477.337424	213.0
[M+NH4]+	496.378523	223.9
[M+K]+	517.307858	228.2
[M+H-H2O]+	461.341960	221.3
[M+HCOO]-	523.342901	230.6
[M+CH3COO]-	537.358551	236.9
[M+Na-2H]-	499.319366	210.9
[M]+	478.34415142	218.9
[M]-	478.34524858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.351976

220.6

[M+Na]+

501.333918

231.6

[M-H]-

477.337424

213.0

[M+NH4]+

496.378523

223.9

[M+K]+

517.307858

228.2

[M+H-H2O]+

461.341960

221.3

[M+HCOO]-

523.342901

230.6

[M+CH3COO]-

537.358551

236.9

[M+Na-2H]-

499.319366

210.9

[M]+

478.34415142

218.9

[M]-

478.34524858

218.9

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

Hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe