CID 10172943

A-443654

Structural Information

Molecular Formula
C24H23N5O
SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
InChI
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
InChIKey
YWTBGJGMTBHQTM-IBGZPJMESA-N
Compound name
(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

449
Patents

397.19025 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19753 193.1
[M+Na]+ 420.17947 202.1
[M-H]- 396.18297 198.3
[M+NH4]+ 415.22407 202.3
[M+K]+ 436.15341 193.0
[M+H-H2O]+ 380.18751 182.6
[M+HCOO]- 442.18845 210.4
[M+CH3COO]- 456.20410 201.6
[M+Na-2H]- 418.16492 195.2
[M]+ 397.18970 194.4
[M]- 397.19080 194.4
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

patents stripe