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]+ 363.252976 185.6
[M+Na]+ 385.234918 190.2
[M-H]- 361.238424 187.7
[M+NH4]+ 380.279523 198.4
[M+K]+ 401.208858 189.0
[M+H-H2O]+ 345.242960 180.4
[M+HCOO]- 407.243901 198.7
[M+CH3COO]- 421.259551 220.7
[M+Na-2H]- 383.220366 182.6
[M]+ 362.24515142 190.6
[M]- 362.24624858 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.