PubChemLite - Schembl14014832 (C30H32N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H32N4O4/c1-37-28(36)17-16-27(35)33-26-19-32-34-29(23-10-6-3-7-11-23)25(18-31-30(26)34)22-12-14-24(15-13-22)38-20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,18-19,23H,3,6-7,10-11,16-17,20H2,1H3,(H,33,35)

InChIKey

IPUDSRCWAJSJHN-UHFFFAOYSA-N

Compound name

methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate

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]+	513.24968	223.5
[M+Na]+	535.23162	225.9
[M-H]-	511.23512	231.9
[M+NH4]+	530.27622	226.3
[M+K]+	551.20556	219.8
[M+H-H2O]+	495.23966	209.4
[M+HCOO]-	557.24060	238.0
[M+CH3COO]-	571.25625	228.7
[M+Na-2H]-	533.21707	222.0
[M]+	512.24185	223.9
[M]-	512.24295	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24968

223.5

[M+Na]+

535.23162

225.9

[M-H]-

511.23512

231.9

[M+NH4]+

530.27622

226.3

[M+K]+

551.20556

219.8

[M+H-H2O]+

495.23966

209.4

[M+HCOO]-

557.24060

238.0

[M+CH3COO]-

571.25625

228.7

[M+Na-2H]-

533.21707

222.0

[M]+

512.24185

223.9

[M]-

512.24295

223.9

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

Schembl14014832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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