CID 11314340

A-674563

Structural Information

Molecular Formula
C22H22N4O
SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
InChIKey
BPNUQXPIQBZCMR-IBGZPJMESA-N
Compound name
(2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

290
Patents

358.17935 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18663 186.1
[M+Na]+ 381.16857 193.7
[M-H]- 357.17207 191.5
[M+NH4]+ 376.21317 195.8
[M+K]+ 397.14251 185.8
[M+H-H2O]+ 341.17661 174.9
[M+HCOO]- 403.17755 205.0
[M+CH3COO]- 417.19320 195.1
[M+Na-2H]- 379.15402 189.6
[M]+ 358.17880 186.2
[M]- 358.17990 186.2
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