CID 488178

1-(cyclobutylamino)-3-(methyl[?]yl)propan-2-ol

Structural Information

Molecular Formula
C22H31N3O
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CNC5CCC5)O
InChI
InChI=1S/C22H31N3O/c1-15-8-9-20-19(12-15)18-6-3-7-21-22(18)25(20)11-10-24(21)14-17(26)13-23-16-4-2-5-16/h8-9,12,16-17,21,23,26H,2-7,10-11,13-14H2,1H3
InChIKey
AOPUKZOPKUWUOA-UHFFFAOYSA-N
Compound name
1-(cyclobutylamino)-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.2467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.253976 186.2
[M+Na]+ 376.235918 188.6
[M-H]- 352.239424 189.0
[M+NH4]+ 371.280523 193.9
[M+K]+ 392.209858 185.9
[M+H-H2O]+ 336.243960 171.5
[M+HCOO]- 398.244901 196.3
[M+CH3COO]- 412.260551 192.9
[M+Na-2H]- 374.221366 186.3
[M]+ 353.24615142 191.4
[M]- 353.24724858 191.4
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

No patent data available for this compound.