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 215.5
[M+Na]+ 536.14872 230.1
[M-H]- 512.15222 225.8
[M+NH4]+ 531.19332 235.5
[M+K]+ 552.12266 219.7
[M+H-H2O]+ 496.15676 223.6
[M+HCOO]- 558.15770 230.0
[M+CH3COO]- 572.17335 243.5
[M+Na-2H]- 534.13417 210.3
[M]+ 513.15895 219.6
[M]- 513.16005 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