CID 3061859

79874-85-4

Structural Information

Molecular Formula
C26H30N2O8
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OCCN2CCN(CC2)CCOC(=O)C3=CC=CC=C3OC(=O)C
InChI
InChI=1S/C26H30N2O8/c1-19(29)35-23-9-5-3-7-21(23)25(31)33-17-15-27-11-13-28(14-12-27)16-18-34-26(32)22-8-4-6-10-24(22)36-20(2)30/h3-10H,11-18H2,1-2H3
InChIKey
BJSDZTFKAMAMKC-UHFFFAOYSA-N
Compound name
2-[4-[2-(2-acetyloxybenzoyl)oxyethyl]piperazin-1-yl]ethyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

498.20023 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.207506 215.6
[M+Na]+ 521.189448 216.3
[M-H]- 497.192954 220.7
[M+NH4]+ 516.234053 217.9
[M+K]+ 537.163388 215.2
[M+H-H2O]+ 481.197490 203.3
[M+HCOO]- 543.198431 228.3
[M+CH3COO]- 557.214081 238.2
[M+Na-2H]- 519.174896 211.6
[M]+ 498.19968142 219.6
[M]- 498.20077858 219.6
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