CID 3022205

Bis(3,5,5-trimethylhexyl) succinate

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CC(CCOC(=O)CCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C22H42O4/c1-17(15-21(3,4)5)11-13-25-19(23)9-10-20(24)26-14-12-18(2)16-22(6,7)8/h17-18H,9-16H2,1-8H3

InChIKey

VUPPMERFDOUARD-UHFFFAOYSA-N

Compound name

bis(3,5,5-trimethylhexyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 370.30832 Da
Monoisotopic Mass: 6.7
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]+	371.315596	197.8
[M+Na]+	393.297538	199.4
[M-H]-	369.301044	194.7
[M+NH4]+	388.342143	205.5
[M+K]+	409.271478	198.9
[M+H-H2O]+	353.305580	192.4
[M+HCOO]-	415.306521	205.8
[M+CH3COO]-	429.322171	222.4
[M+Na-2H]-	391.282986	194.2
[M]+	370.30777142	206.0
[M]-	370.30886858	206.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe