PubChemLite - Schembl14561806 (C28H27N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C6=COC=C6

InChI

InChI=1S/C28H27N5O4/c34-27(32-24(28(35)36)12-19-13-29-23-9-5-4-8-20(19)23)22-15-31-33-25(17-6-2-1-3-7-17)21(14-30-26(22)33)18-10-11-37-16-18/h4-5,8-11,13-17,24,29H,1-3,6-7,12H2,(H,32,34)(H,35,36)

InChIKey

HORXWAVWZKJFBC-UHFFFAOYSA-N

Compound name

2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic 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]+	498.21358	208.8
[M+Na]+	520.19552	212.7
[M-H]-	496.19902	218.0
[M+NH4]+	515.24012	213.3
[M+K]+	536.16946	208.0
[M+H-H2O]+	480.20356	199.2
[M+HCOO]-	542.20450	221.2
[M+CH3COO]-	556.22015	215.1
[M+Na-2H]-	518.18097	204.8
[M]+	497.20575	208.8
[M]-	497.20685	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21358

208.8

[M+Na]+

520.19552

212.7

[M-H]-

496.19902

218.0

[M+NH4]+

515.24012

213.3

[M+K]+

536.16946

208.0

[M+H-H2O]+

480.20356

199.2

[M+HCOO]-

542.20450

221.2

[M+CH3COO]-

556.22015

215.1

[M+Na-2H]-

518.18097

204.8

[M]+

497.20575

208.8

[M]-

497.20685

208.8

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

Schembl14561806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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