CID 215214

Brn 2771148

Structural Information

Molecular Formula
C22H34O4
SMILES
CC(C)C1=CC(=C(C(=C1)C(=O)O)OC(=O)C(C)(C)CC(C)(C)C)C(C)C
InChI
InChI=1S/C22H34O4/c1-13(2)15-10-16(14(3)4)18(17(11-15)19(23)24)26-20(25)22(8,9)12-21(5,6)7/h10-11,13-14H,12H2,1-9H3,(H,23,24)
InChIKey
NCBNWFVSFAWNBE-UHFFFAOYSA-N
Compound name
3,5-di(propan-2-yl)-2-(2,2,4,4-tetramethylpentanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 185.6
[M+Na]+ 385.23492 190.2
[M-H]- 361.23842 187.7
[M+NH4]+ 380.27952 198.4
[M+K]+ 401.20886 189.0
[M+H-H2O]+ 345.24296 180.4
[M+HCOO]- 407.24390 198.7
[M+CH3COO]- 421.25955 220.7
[M+Na-2H]- 383.22037 182.6
[M]+ 362.24515 190.6
[M]- 362.24625 190.6
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.