CID 44445554

Preechinulin

Structural Information

Molecular Formula
C19H23N3O2
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=CC=CC=C32)C(C)(C)C=C
InChI
InChI=1S/C19H23N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1
InChIKey
LVPZJIGICMPWFH-NHYWBVRUSA-N
Compound name
(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

325.17902 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.18630 180.6
[M+Na]+ 348.16824 191.9
[M+NH4]+ 343.21284 185.5
[M+K]+ 364.14218 188.1
[M-H]- 324.17174 180.3
[M+Na-2H]- 346.15369 183.1
[M]+ 325.17847 181.8
[M]- 325.17957 181.8
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