PubChemLite - 105528-06-1 (C34H56O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C34H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

TZKUXMFOWSEBLN-KUBAVDMBSA-N

Compound name

(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoic 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]+	497.43532	232.5
[M+Na]+	519.41726	240.8
[M-H]-	495.42076	218.0
[M+NH4]+	514.46186	230.6
[M+K]+	535.39120	238.6
[M+H-H2O]+	479.42530	231.4
[M+HCOO]-	541.42624	243.7
[M+CH3COO]-	555.44189	243.1
[M+Na-2H]-	517.40271	219.4
[M]+	496.42749	231.1
[M]-	496.42859	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.43532

232.5

[M+Na]+

519.41726

240.8

[M-H]-

495.42076

218.0

[M+NH4]+

514.46186

230.6

[M+K]+

535.39120

238.6

[M+H-H2O]+

479.42530

231.4

[M+HCOO]-

541.42624

243.7

[M+CH3COO]-

555.44189

243.1

[M+Na-2H]-

517.40271

219.4

[M]+

496.42749

231.1

[M]-

496.42859

231.1

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

105528-06-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe