CID 58535272

1,7-bis[3-(1,1-dimethylethyl)-5-formyl-4-hydroxyphenyl] heptanedioate

Structural Information

Molecular Formula
C29H36O8
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)OC(=O)CCCCCC(=O)OC2=CC(=C(C(=C2)C(C)(C)C)O)C=O
InChI
InChI=1S/C29H36O8/c1-28(2,3)22-14-20(12-18(16-30)26(22)34)36-24(32)10-8-7-9-11-25(33)37-21-13-19(17-31)27(35)23(15-21)29(4,5)6/h12-17,34-35H,7-11H2,1-6H3
InChIKey
KRHOPGVYXLJYQV-UHFFFAOYSA-N
Compound name
bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) heptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

512.241 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.24828 222.8
[M+Na]+ 535.23022 231.5
[M+NH4]+ 530.27482 223.7
[M+K]+ 551.20416 228.6
[M-H]- 511.23372 221.0
[M+Na-2H]- 533.21567 223.8
[M]+ 512.24045 223.2
[M]- 512.24155 223.2
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

patents stripe