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
1
Annotation Hits

4
References

25
Patents

377.22156 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22884 195.0
[M+Na]+ 400.21078 200.5
[M-H]- 376.21428 200.4
[M+NH4]+ 395.25538 202.7
[M+K]+ 416.18472 197.4
[M+H-H2O]+ 360.21882 182.6
[M+HCOO]- 422.21976 208.9
[M+CH3COO]- 436.23541 202.1
[M+Na-2H]- 398.19623 195.1
[M]+ 377.22101 189.4
[M]- 377.22211 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