CID 24072

8n8yhf27fl

Structural Information

Molecular Formula
C28H34O9
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCOC(=O)C2=CC=CC=C2C(=O)OCCCC
InChI
InChI=1S/C28H34O9/c1-3-5-15-34-25(29)21-11-7-9-13-23(21)27(31)36-19-17-33-18-20-37-28(32)24-14-10-8-12-22(24)26(30)35-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3
InChIKey
QOHGWJJKTCUFDB-UHFFFAOYSA-N
Compound name
2-O-[2-[2-(2-butoxycarbonylbenzoyl)oxyethoxy]ethyl] 1-O-butyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2203 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22758 224.1
[M+Na]+ 537.20952 225.0
[M-H]- 513.21302 228.7
[M+NH4]+ 532.25412 229.1
[M+K]+ 553.18346 224.3
[M+H-H2O]+ 497.21756 213.2
[M+HCOO]- 559.21850 242.0
[M+CH3COO]- 573.23415 241.7
[M+Na-2H]- 535.19497 219.6
[M]+ 514.21975 235.8
[M]- 514.22085 235.8
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

No patent data available for this compound.