PubChemLite - Nematoic acid (C30H48O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H48O2/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/h3-4,6-7,9-10,12-13,15-16,23-24H,2,5,8,11,14,17-22,25-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,24-23-

InChIKey

JCYQUMHDPIVKKZ-XDPRBNJXSA-N

Compound name

(7Z,15Z,18Z,21Z,24Z,27Z)-triaconta-7,15,18,21,24,27-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]+	441.37270	222.0
[M+Na]+	463.35464	221.2
[M-H]-	439.35814	205.5
[M+NH4]+	458.39924	216.8
[M+K]+	479.32858	211.0
[M+H-H2O]+	423.36268	214.0
[M+HCOO]-	485.36362	231.3
[M+CH3COO]-	499.37927	231.4
[M+Na-2H]-	461.34009	215.1
[M]+	440.36487	217.5
[M]-	440.36597	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

222.0

[M+Na]+

463.35464

221.2

[M-H]-

439.35814

205.5

[M+NH4]+

458.39924

216.8

[M+K]+

479.32858

211.0

[M+H-H2O]+

423.36268

214.0

[M+HCOO]-

485.36362

231.3

[M+CH3COO]-

499.37927

231.4

[M+Na-2H]-

461.34009

215.1

[M]+

440.36487

217.5

[M]-

440.36597

217.5

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

Nematoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe