CID 46200932

Balovaptan

Structural Information

Molecular Formula
C22H24ClN5O
SMILES
CN1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCC(CC4)OC5=CC=CC=N5)C1
InChI
InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
InChIKey
GMPZPHGHNDMRKL-UHFFFAOYSA-N
Compound name
8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

173
Patents

409.16693 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.174206 200.8
[M+Na]+ 432.156148 209.3
[M-H]- 408.159654 205.9
[M+NH4]+ 427.200753 208.5
[M+K]+ 448.130088 204.4
[M+H-H2O]+ 392.164190 186.0
[M+HCOO]- 454.165131 207.1
[M+CH3COO]- 468.180781 207.6
[M+Na-2H]- 430.141596 200.5
[M]+ 409.16638142 197.3
[M]- 409.16747858 197.3
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

patents stripe