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

9
Patents

498.20023 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.20751 215.6
[M+Na]+ 521.18945 216.3
[M-H]- 497.19295 220.7
[M+NH4]+ 516.23405 217.9
[M+K]+ 537.16339 215.2
[M+H-H2O]+ 481.19749 203.3
[M+HCOO]- 543.19843 228.3
[M+CH3COO]- 557.21408 238.2
[M+Na-2H]- 519.17490 211.6
[M]+ 498.19968 219.6
[M]- 498.20078 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