CID 53427752

78059-14-0

Structural Information

Molecular Formula

C₂₂H₃₈O₄

SMILES

CC(=CCCC=C(C)CCCCCCC(=O)O)CCCCCCC(=O)O

InChI

InChI=1S/C22H38O4/c1-19(13-7-3-5-9-17-21(23)24)15-11-12-16-20(2)14-8-4-6-10-18-22(25)26/h15-16H,3-14,17-18H2,1-2H3,(H,23,24)(H,25,26)

InChIKey

VNXKEQYMBSFLJJ-UHFFFAOYSA-N

Compound name

8,13-dimethylicosa-8,12-dienedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 132
Patents: 366.277 Da
Monoisotopic Mass: 6.9
XlogP (predicted)

Profile

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]+	367.284276	199.7
[M+Na]+	389.266218	199.7
[M-H]-	365.269724	194.5
[M+NH4]+	384.310823	198.7
[M+K]+	405.240158	195.1
[M+H-H2O]+	349.274260	192.9
[M+HCOO]-	411.275201	201.9
[M+CH3COO]-	425.290851	216.3
[M+Na-2H]-	387.251666	192.5
[M]+	366.27645142	203.4
[M]-	366.27754858	203.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe