CID 89612265

Am9k4sz3xk

Structural Information

Molecular Formula
C37H49N11O2
SMILES
C[C@H]1CCCCN1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CN(N=C7)CCN(C)C)C(C)(C)C
InChI
InChI=1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/t25-,30-,31+/m0/s1
InChIKey
PPZSTJQLZOPKBO-LGXAAPQCSA-N
Compound name
1-[5-tert-butyl-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

35
Patents

679.40704 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.41432 251.8
[M+Na]+ 702.39626 253.6
[M-H]- 678.39976 262.5
[M+NH4]+ 697.44086 247.3
[M+K]+ 718.37020 247.2
[M+H-H2O]+ 662.40430 238.3
[M+HCOO]- 724.40524 260.0
[M+CH3COO]- 738.42089 253.8
[M+Na-2H]- 700.38171 246.8
[M]+ 679.40649 253.7
[M]- 679.40759 253.7
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