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
3
Annotation Hits

0
References

151
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 210.5
[M+Na]+ 477.22475 211.4
[M-H]- 453.22825 215.5
[M+NH4]+ 472.26935 218.2
[M+K]+ 493.19869 210.9
[M+H-H2O]+ 437.23279 201.7
[M+HCOO]- 499.23373 224.7
[M+CH3COO]- 513.24938 234.9
[M+Na-2H]- 475.21020 205.7
[M]+ 454.23498 216.7
[M]- 454.23608 216.7
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