CID 17771146

77389-04-9

Structural Information

Molecular Formula
C21H27N3O12
SMILES
CC(=O)CC(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CC(=O)C)CCOC(=O)CC(=O)C
InChI
InChI=1S/C21H27N3O12/c1-13(25)10-16(28)34-7-4-22-19(31)23(5-8-35-17(29)11-14(2)26)21(33)24(20(22)32)6-9-36-18(30)12-15(3)27/h4-12H2,1-3H3
InChIKey
CXJBSEKFYYFHTL-UHFFFAOYSA-N
Compound name
2-[2,4,6-trioxo-3,5-bis[2-(3-oxobutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

513.1595 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.16678 223.4
[M+Na]+ 536.14872 224.1
[M+NH4]+ 531.19332 229.2
[M+K]+ 552.12266 224.1
[M-H]- 512.15222 226.6
[M+Na-2H]- 534.13417 229.8
[M]+ 513.15895 225.0
[M]- 513.16005 225.0
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

patents stripe