CID 3085920

73003-78-8

Structural Information

Molecular Formula
C21H33NO6
SMILES
CCC(COC(=O)CCN1CCCCCC1)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C21H33NO6/c1-4-18(23)26-15-21(6-3,16-27-19(24)5-2)17-28-20(25)11-14-22-12-9-7-8-10-13-22/h4-5H,1-2,6-17H2,3H3
InChIKey
HZGOAUDVKRQMPN-UHFFFAOYSA-N
Compound name
2,2-bis(prop-2-enoyloxymethyl)butyl 3-(azepan-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

395.23077 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.23805 188.3
[M+Na]+ 418.21999 187.1
[M-H]- 394.22349 189.1
[M+NH4]+ 413.26459 196.7
[M+K]+ 434.19393 190.5
[M+H-H2O]+ 378.22803 180.7
[M+HCOO]- 440.22897 200.9
[M+CH3COO]- 454.24462 219.3
[M+Na-2H]- 416.20544 186.0
[M]+ 395.23022 188.3
[M]- 395.23132 188.3
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