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]+ 513.248276 221.8
[M+Na]+ 535.230218 226.3
[M-H]- 511.233724 225.6
[M+NH4]+ 530.274823 227.2
[M+K]+ 551.204158 224.2
[M+H-H2O]+ 495.238260 213.7
[M+HCOO]- 557.239201 235.0
[M+CH3COO]- 571.254851 243.0
[M+Na-2H]- 533.215666 218.6
[M]+ 512.24045142 230.9
[M]- 512.24154858 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