PubChemLite - Schembl14014860 (C29H30N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NC(=O)CCC(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C29H30N4O4/c34-26(15-16-27(35)36)32-25-18-31-33-28(22-9-5-2-6-10-22)24(17-30-29(25)33)21-11-13-23(14-12-21)37-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-18,22H,2,5-6,9-10,15-16,19H2,(H,32,34)(H,35,36)

InChIKey

DRSOPDJAZKQISR-UHFFFAOYSA-N

Compound name

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

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]+	499.23398	218.0
[M+Na]+	521.21592	220.4
[M-H]-	497.21942	225.3
[M+NH4]+	516.26052	220.7
[M+K]+	537.18986	213.8
[M+H-H2O]+	481.22396	204.6
[M+HCOO]-	543.22490	231.4
[M+CH3COO]-	557.24055	223.1
[M+Na-2H]-	519.20137	216.9
[M]+	498.22615	216.6
[M]-	498.22725	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23398

218.0

[M+Na]+

521.21592

220.4

[M-H]-

497.21942

225.3

[M+NH4]+

516.26052

220.7

[M+K]+

537.18986

213.8

[M+H-H2O]+

481.22396

204.6

[M+HCOO]-

543.22490

231.4

[M+CH3COO]-

557.24055

223.1

[M+Na-2H]-

519.20137

216.9

[M]+

498.22615

216.6

[M]-

498.22725

216.6

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

Schembl14014860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe