CID 3069236

84456-39-3

Structural Information

Molecular Formula
C21H29N3O5
SMILES
CC(C)CC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)NC(=O)C3C(O3)C(=O)O
InChI
InChI=1S/C21H29N3O5/c1-14(2)12-16(22-19(25)17-18(29-17)21(27)28)20(26)24-10-8-23(9-11-24)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,22,25)(H,27,28)
InChIKey
RTVABSXOLYMSLH-UHFFFAOYSA-N
Compound name
3-[[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

403.21072 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21800 196.2
[M+Na]+ 426.19994 198.6
[M-H]- 402.20344 201.6
[M+NH4]+ 421.24454 196.7
[M+K]+ 442.17388 195.8
[M+H-H2O]+ 386.20798 186.7
[M+HCOO]- 448.20892 207.5
[M+CH3COO]- 462.22457 226.1
[M+Na-2H]- 424.18539 192.6
[M]+ 403.21017 196.8
[M]- 403.21127 196.8
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