CID 488175

Oprea1_125923

Structural Information

Molecular Formula
C21H31N3O
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CNC(C)C)O
InChI
InChI=1S/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3
InChIKey
REQHIGZKPANFBN-UHFFFAOYSA-N
Compound name
1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.2467 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.25398 185.7
[M+Na]+ 364.23592 190.0
[M-H]- 340.23942 186.0
[M+NH4]+ 359.28052 200.6
[M+K]+ 380.20986 184.4
[M+H-H2O]+ 324.24396 177.1
[M+HCOO]- 386.24490 196.7
[M+CH3COO]- 400.26055 193.3
[M+Na-2H]- 362.22137 186.0
[M]+ 341.24615 184.4
[M]- 341.24725 184.4
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.