CID 386885

Nsc679743

Structural Information

Molecular Formula
C26H40O9
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2COC(=O)COCCOCC(=O)OCCOCCO2
InChI
InChI=1S/C26H40O9/c1-25(2,3)19-13-18(14-20(24(19)29)26(4,5)6)21-15-35-23(28)17-32-8-7-31-16-22(27)34-12-10-30-9-11-33-21/h13-14,21,29H,7-12,15-17H2,1-6H3
InChIKey
NEUCTMQXHTUDCQ-UHFFFAOYSA-N
Compound name
12-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

496.26724 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.27452 215.0
[M+Na]+ 519.25646 217.0
[M-H]- 495.25996 222.8
[M+NH4]+ 514.30106 210.5
[M+K]+ 535.23040 223.2
[M+H-H2O]+ 479.26450 213.4
[M+HCOO]- 541.26544 218.0
[M+CH3COO]- 555.28109 230.4
[M+Na-2H]- 517.24191 216.5
[M]+ 496.26669 213.3
[M]- 496.26779 213.3
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

No patent data available for this compound.