CID 125610

Probimane

Structural Information

Molecular Formula
C21H34N6O6
SMILES
CC(CN1CC(=O)N(C(=O)C1)CN2CCOCC2)N3CC(=O)N(C(=O)C3)CN4CCOCC4
InChI
InChI=1S/C21H34N6O6/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3
InChIKey
MAUYWACILHVRLR-UHFFFAOYSA-N
Compound name
1-(morpholin-4-ylmethyl)-4-[2-[4-(morpholin-4-ylmethyl)-3,5-dioxopiperazin-1-yl]propyl]piperazine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

692
Patents

466.254 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.26128 220.8
[M+Na]+ 489.24322 220.3
[M-H]- 465.24672 223.2
[M+NH4]+ 484.28782 216.0
[M+K]+ 505.21716 217.9
[M+H-H2O]+ 449.25126 205.5
[M+HCOO]- 511.25220 218.4
[M+CH3COO]- 525.26785 235.9
[M+Na-2H]- 487.22867 212.6
[M]+ 466.25345 211.5
[M]- 466.25455 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe