CID 162394066

29278-67-9

Structural Information

Molecular Formula
C28H34O10
SMILES
C1=CC(=CC=C1C(=O)OCCCCO)C(=O)OCCCCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCO
InChI
InChI=1S/C28H34O10/c29-15-1-3-17-35-25(31)21-7-11-23(12-8-21)27(33)37-19-5-6-20-38-28(34)24-13-9-22(10-14-24)26(32)36-18-4-2-16-30/h7-14,29-30H,1-6,15-20H2
InChIKey
VOZHOJZXYKSVKY-UHFFFAOYSA-N
Compound name
4-O-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutyl] 1-O-(4-hydroxybutyl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.222476 225.6
[M+Na]+ 553.204418 225.2
[M-H]- 529.207924 227.3
[M+NH4]+ 548.249023 228.3
[M+K]+ 569.178358 223.9
[M+H-H2O]+ 513.212460 214.8
[M+HCOO]- 575.213401 240.6
[M+CH3COO]- 589.229051 239.6
[M+Na-2H]- 551.189866 220.5
[M]+ 530.21465142 235.0
[M]- 530.21574858 235.0
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.