CID 30596

21330-98-3

Structural Information

Molecular Formula
C21H26N2O5
SMILES
CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H26N2O5/c1-2-3-9-17-18(24)22-21(27)23(19(17)25)15-10-12-16(13-11-15)28-20(26)14-7-5-4-6-8-14/h4-8,15-17H,2-3,9-13H2,1H3,(H,22,24,27)
InChIKey
BOCFDPNAAMHRMT-UHFFFAOYSA-N
Compound name
[4-(5-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)cyclohexyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.18417 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19145 193.0
[M+Na]+ 409.17339 196.0
[M-H]- 385.17689 197.0
[M+NH4]+ 404.21799 200.2
[M+K]+ 425.14733 191.4
[M+H-H2O]+ 369.18143 182.4
[M+HCOO]- 431.18237 204.0
[M+CH3COO]- 445.19802 218.1
[M+Na-2H]- 407.15884 189.1
[M]+ 386.18362 188.1
[M]- 386.18472 188.1
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