CID 5113707

112004-83-8

Structural Information

Molecular Formula
C23H26O5
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C(C)(C)C
InChI
InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
InChIKey
KTYGBVWDYRYTSS-UHFFFAOYSA-N
Compound name
[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

382.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.185276 189.3
[M+Na]+ 405.167218 194.4
[M-H]- 381.170724 195.8
[M+NH4]+ 400.211823 200.9
[M+K]+ 421.141158 192.9
[M+H-H2O]+ 365.175260 181.8
[M+HCOO]- 427.176201 206.2
[M+CH3COO]- 441.191851 219.7
[M+Na-2H]- 403.152666 190.4
[M]+ 382.17745142 194.4
[M]- 382.17854858 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe