CID 118573

33919-45-8

Structural Information

Molecular Formula
C21H27N3O9
SMILES
C=CCOC(=O)CCN1C(=O)N(C(=O)N(C1=O)CCC(=O)OCC=C)CCC(=O)OCC=C
InChI
InChI=1S/C21H27N3O9/c1-4-13-31-16(25)7-10-22-19(28)23(11-8-17(26)32-14-5-2)21(30)24(20(22)29)12-9-18(27)33-15-6-3/h4-6H,1-3,7-15H2
InChIKey
FGVDSXMHQJSIBA-UHFFFAOYSA-N
Compound name
prop-2-enyl 3-[2,4,6-trioxo-3,5-bis(3-oxo-3-prop-2-enoxypropyl)-1,3,5-triazinan-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

465.17474 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.182016 197.9
[M+Na]+ 488.163958 205.1
[M-H]- 464.167464 197.3
[M+NH4]+ 483.208563 214.7
[M+K]+ 504.137898 201.8
[M+H-H2O]+ 448.172000 188.3
[M+HCOO]- 510.172941 223.3
[M+CH3COO]- 524.188591 234.2
[M+Na-2H]- 486.149406 194.8
[M]+ 465.17419142 210.0
[M]- 465.17528858 210.0
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