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]+ 354.25398 186.2
[M+Na]+ 376.23592 188.6
[M-H]- 352.23942 189.0
[M+NH4]+ 371.28052 193.9
[M+K]+ 392.20986 185.9
[M+H-H2O]+ 336.24396 171.5
[M+HCOO]- 398.24490 196.3
[M+CH3COO]- 412.26055 192.9
[M+Na-2H]- 374.22137 186.3
[M]+ 353.24615 191.4
[M]- 353.24725 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.