CID 455734

(+/-)-bl-v9

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CCC2=CC=CC=C2N1C)CO
InChI
InChI=1S/C16H24N2O2/c1-11(2)15-16(20)17-13(10-19)9-8-12-6-4-5-7-14(12)18(15)3/h4-7,11,13,15,19H,8-10H2,1-3H3,(H,17,20)/t13-,15-/m0/s1
InChIKey
OOPIKHVRIFSCTA-ZFWWWQNUSA-N
Compound name
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.191056 196.4
[M+Na]+ 299.172998 196.2
[M-H]- 275.176504 195.5
[M+NH4]+ 294.217603 195.7
[M+K]+ 315.146938 194.8
[M+H-H2O]+ 259.181040 186.9
[M+HCOO]- 321.181981 196.3
[M+CH3COO]- 335.197631 196.9
[M+Na-2H]- 297.158446 197.8
[M]+ 276.18323142 195.9
[M]- 276.18432858 195.9
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

No patent data available for this compound.