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]+ 335.29445 190.8
[M+Na]+ 357.27639 193.0
[M-H]- 333.27989 189.9
[M+NH4]+ 352.32099 203.5
[M+K]+ 373.25033 188.2
[M+H-H2O]+ 317.28443 183.6
[M+HCOO]- 379.28537 206.3
[M+CH3COO]- 393.30102 213.1
[M+Na-2H]- 355.26184 187.0
[M]+ 334.28662 194.0
[M]- 334.28772 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.