CID 171119183

Adipostatin e

Structural Information

Molecular Formula
C22H38O2
SMILES
CCC(CCCCCCCCCCC1=CC(=CC(=C1)O)O)C(C)C
InChI
InChI=1S/C22H38O2/c1-4-20(18(2)3)14-12-10-8-6-5-7-9-11-13-19-15-21(23)17-22(24)16-19/h15-18,20,23-24H,4-14H2,1-3H3
InChIKey
PMQUBAACZVQVHT-UHFFFAOYSA-N
Compound name
5-(11-ethyl-12-methyltridecyl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.28717 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.294446 190.8
[M+Na]+ 357.276388 193.0
[M-H]- 333.279894 189.9
[M+NH4]+ 352.320993 203.5
[M+K]+ 373.250328 188.2
[M+H-H2O]+ 317.284430 183.6
[M+HCOO]- 379.285371 206.3
[M+CH3COO]- 393.301021 213.1
[M+Na-2H]- 355.261836 187.0
[M]+ 334.28662142 194.0
[M]- 334.28771858 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.