PubChemLite - Schembl14014752 (C29H30N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CO)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C29H30N4O5/c34-17-25(29(36)37)32-28(35)24-16-31-33-26(21-9-5-2-6-10-21)23(15-30-27(24)33)20-11-13-22(14-12-20)38-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,21,25,34H,2,5-6,9-10,17-18H2,(H,32,35)(H,36,37)/t25-/m0/s1

InChIKey

IADAOGQYMQBNCW-VWLOTQADSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-hydroxypropanoic 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]+	515.22888	218.2
[M+Na]+	537.21082	219.5
[M-H]-	513.21432	224.6
[M+NH4]+	532.25542	219.4
[M+K]+	553.18476	214.0
[M+H-H2O]+	497.21886	205.6
[M+HCOO]-	559.21980	229.5
[M+CH3COO]-	573.23545	222.6
[M+Na-2H]-	535.19627	216.4
[M]+	514.22105	216.1
[M]-	514.22215	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22888

218.2

[M+Na]+

537.21082

219.5

[M-H]-

513.21432

224.6

[M+NH4]+

532.25542

219.4

[M+K]+

553.18476

214.0

[M+H-H2O]+

497.21886

205.6

[M+HCOO]-

559.21980

229.5

[M+CH3COO]-

573.23545

222.6

[M+Na-2H]-

535.19627

216.4

[M]+

514.22105

216.1

[M]-

514.22215

216.1

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

Schembl14014752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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