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 221.8
[M+Na]+ 535.23022 226.3
[M-H]- 511.23372 225.6
[M+NH4]+ 530.27482 227.2
[M+K]+ 551.20416 224.2
[M+H-H2O]+ 495.23826 213.7
[M+HCOO]- 557.23920 235.0
[M+CH3COO]- 571.25485 243.0
[M+Na-2H]- 533.21567 218.6
[M]+ 512.24045 230.9
[M]- 512.24155 230.9
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