PubChemLite - Schembl14014819 (C29H32N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C29H32N4O2/c1-20(2)29(34)32-26-18-31-33-27(23-11-7-4-8-12-23)25(17-30-28(26)33)22-13-15-24(16-14-22)35-19-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,20,23H,4,7-8,11-12,19H2,1-2H3,(H,32,34)

InChIKey

SYRRXZVEULYGKE-UHFFFAOYSA-N

Compound name

N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpropanamide

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]+	469.25981	215.4
[M+Na]+	491.24175	218.6
[M-H]-	467.24525	223.9
[M+NH4]+	486.28635	220.3
[M+K]+	507.21569	211.5
[M+H-H2O]+	451.24979	201.7
[M+HCOO]-	513.25073	229.8
[M+CH3COO]-	527.26638	221.3
[M+Na-2H]-	489.22720	213.9
[M]+	468.25198	213.7
[M]-	468.25308	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25981

215.4

[M+Na]+

491.24175

218.6

[M-H]-

467.24525

223.9

[M+NH4]+

486.28635

220.3

[M+K]+

507.21569

211.5

[M+H-H2O]+

451.24979

201.7

[M+HCOO]-

513.25073

229.8

[M+CH3COO]-

527.26638

221.3

[M+Na-2H]-

489.22720

213.9

[M]+

468.25198

213.7

[M]-

468.25308

213.7

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

Schembl14014819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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