PubChemLite - Dichotellate a (C26H42O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@H](/C=C/C=C/C/C=C\CCCC(=O)OC)OC(=O)CC(C)C

InChI

InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1

InChIKey

OKHPUUNJBPCHEJ-CFDCDSIPSA-N

Compound name

methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate

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]+	419.31560	213.7
[M+Na]+	441.29754	221.5
[M-H]-	417.30104	205.0
[M+NH4]+	436.34214	217.6
[M+K]+	457.27148	208.8
[M+H-H2O]+	401.30558	206.1
[M+HCOO]-	463.30652	219.3
[M+CH3COO]-	477.32217	228.7
[M+Na-2H]-	439.28299	205.7
[M]+	418.30777	211.7
[M]-	418.30887	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.31560

213.7

[M+Na]+

441.29754

221.5

[M-H]-

417.30104

205.0

[M+NH4]+

436.34214

217.6

[M+K]+

457.27148

208.8

[M+H-H2O]+

401.30558

206.1

[M+HCOO]-

463.30652

219.3

[M+CH3COO]-

477.32217

228.7

[M+Na-2H]-

439.28299

205.7

[M]+

418.30777

211.7

[M]-

418.30887

211.7

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

Dichotellate a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe