CID 132327

Dat 582

Structural Information

Molecular Formula
C22H27N5O
SMILES
CC1=CC(=CC=C1)CN2CCN(C[C@H](C2)NC(=O)C3=NNC4=CC=CC=C43)C
InChI
InChI=1S/C22H27N5O/c1-16-6-5-7-17(12-16)13-27-11-10-26(2)14-18(15-27)23-22(28)21-19-8-3-4-9-20(19)24-25-21/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,23,28)(H,24,25)/t18-/m1/s1
InChIKey
KDCVCMJTEQZMEL-GOSISDBHSA-N
Compound name
N-[(6R)-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

31
Patents

377.22156 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.228836 195.0
[M+Na]+ 400.210778 200.5
[M-H]- 376.214284 200.4
[M+NH4]+ 395.255383 202.7
[M+K]+ 416.184718 197.4
[M+H-H2O]+ 360.218820 182.6
[M+HCOO]- 422.219761 208.9
[M+CH3COO]- 436.235411 202.1
[M+Na-2H]- 398.196226 195.1
[M]+ 377.22101142 189.4
[M]- 377.22210858 189.4
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

patents stripe