CID 3069248

84456-45-1

Structural Information

Molecular Formula
C18H25N5O5
SMILES
CC(C)CC(C(=O)N1CCN(CC1)C2=NC=CC=N2)NC(=O)C3C(O3)C(=O)O
InChI
InChI=1S/C18H25N5O5/c1-11(2)10-12(21-15(24)13-14(28-13)17(26)27)16(25)22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,11-14H,6-10H2,1-2H3,(H,21,24)(H,26,27)
InChIKey
RXSAQNDQVQSBLE-UHFFFAOYSA-N
Compound name
3-[[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

391.18558 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19286 190.4
[M+Na]+ 414.17480 199.2
[M+NH4]+ 409.21940 193.1
[M+K]+ 430.14874 199.5
[M-H]- 390.17830 198.0
[M+Na-2H]- 412.16025 194.6
[M]+ 391.18503 194.3
[M]- 391.18613 194.3
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