CID 28124

16883-83-3

Structural Information

Molecular Formula
C27H34O6
SMILES
CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3
InChIKey
HPZSSCRWFLKGOG-UHFFFAOYSA-N
Compound name
1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

138
Patents

454.23553 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24281 207.2
[M+Na]+ 477.22475 215.5
[M+NH4]+ 472.26935 210.4
[M+K]+ 493.19869 212.6
[M-H]- 453.22825 207.2
[M+Na-2H]- 475.21020 210.7
[M]+ 454.23498 208.1
[M]- 454.23608 208.1
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