PubChemLite - Schembl14015105 (C28H27N5O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CC5=CC=CC=C5N4)C(=O)O)C6=CC=CS6

InChI

InChI=1S/C28H27N5O4S/c34-26(30-21(28(36)37)14-18-13-17-9-4-5-10-19(17)29-18)20-15-23-31-25(22-11-6-12-38-22)24(27(35)33(23)32-20)16-7-2-1-3-8-16/h4-6,9-13,15-16,21,29,32H,1-3,7-8,14H2,(H,30,34)(H,36,37)/t21-/m0/s1

InChIKey

WGPPOJIXRPIGRF-NRFANRHFSA-N

Compound name

(2S)-2-[(6-cyclohexyl-7-oxo-5-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-(1H-indol-2-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]+	530.18568	215.7
[M+Na]+	552.16762	221.0
[M-H]-	528.17112	223.8
[M+NH4]+	547.21222	221.1
[M+K]+	568.14156	214.7
[M+H-H2O]+	512.17566	208.8
[M+HCOO]-	574.17660	224.0
[M+CH3COO]-	588.19225	221.6
[M+Na-2H]-	550.15307	210.5
[M]+	529.17785	216.7
[M]-	529.17895	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18568

215.7

[M+Na]+

552.16762

221.0

[M-H]-

528.17112

223.8

[M+NH4]+

547.21222

221.1

[M+K]+

568.14156

214.7

[M+H-H2O]+

512.17566

208.8

[M+HCOO]-

574.17660

224.0

[M+CH3COO]-

588.19225

221.6

[M+Na-2H]-

550.15307

210.5

[M]+

529.17785

216.7

[M]-

529.17895

216.7

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

Schembl14015105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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