CID 132615

Adipostatin b

Structural Information

Molecular Formula

C₂₁H₃₆O₂

SMILES

CC(C)CCCCCCCCCCCCC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C21H36O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-20(22)17-21(23)16-19/h15-18,22-23H,3-14H2,1-2H3

InChIKey

AYZBMIJCGJIGNK-UHFFFAOYSA-N

Compound name

5-(13-methyltetradecyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 320.27155 Da
Monoisotopic Mass: 8.8
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]+	321.27883	185.9
[M+Na]+	343.26077	188.8
[M-H]-	319.26427	185.1
[M+NH4]+	338.30537	199.3
[M+K]+	359.23471	183.7
[M+H-H2O]+	303.26881	178.7
[M+HCOO]-	365.26975	202.8
[M+CH3COO]-	379.28540	209.3
[M+Na-2H]-	341.24622	183.9
[M]+	320.27100	189.4
[M]-	320.27210	189.4

Literature stripe

literature stripe

Patent stripe

patents stripe