PubChemLite - Ms1943 (C42H54N8O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)CCNC(=O)CC67CC8CC(C6)CC(C8)C7)C(C)C)C

InChI

InChI=1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53)

InChIKey

WQIQJFXBAJJKNT-UHFFFAOYSA-N

Compound name

6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]pyridin-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	719.43918	247.3
[M+Na]+	741.42112	241.8
[M-H]-	717.42462	244.4
[M+NH4]+	736.46572	243.8
[M+K]+	757.39506	235.6
[M+H-H2O]+	701.42916	230.0
[M+HCOO]-	763.43010	237.8
[M+CH3COO]-	777.44575	243.4
[M+Na-2H]-	739.40657	246.0
[M]+	718.43135	245.1
[M]-	718.43245	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.43918

247.3

[M+Na]+

741.42112

241.8

[M-H]-

717.42462

244.4

[M+NH4]+

736.46572

243.8

[M+K]+

757.39506

235.6

[M+H-H2O]+

701.42916

230.0

[M+HCOO]-

763.43010

237.8

[M+CH3COO]-

777.44575

243.4

[M+Na-2H]-

739.40657

246.0

[M]+

718.43135

245.1

[M]-

718.43245

245.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ms1943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe