CID 455733

Chembl267144

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2N1C)CO
InChI
InChI=1S/C15H22N2O2/c1-10(2)14-15(19)16-12(9-18)8-11-6-4-5-7-13(11)17(14)3/h4-7,10,12,14,18H,8-9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1
InChIKey
OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Compound name
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

262.16812 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.175396 163.1
[M+Na]+ 285.157338 168.0
[M-H]- 261.160844 163.0
[M+NH4]+ 280.201943 169.7
[M+K]+ 301.131278 166.9
[M+H-H2O]+ 245.165380 158.9
[M+HCOO]- 307.166321 168.9
[M+CH3COO]- 321.181971 227.9
[M+Na-2H]- 283.142786 161.4
[M]+ 262.16757142 161.7
[M]- 262.16866858 161.7
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