PubChemLite - Schembl14014038 (C28H27N5O5)

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=CO6

InChI

InChI=1S/C28H27N5O5/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

OYQOILGELKHEJI-NRFANRHFSA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-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]+	514.20851	211.3
[M+Na]+	536.19045	215.4
[M-H]-	512.19395	219.9
[M+NH4]+	531.23505	214.7
[M+K]+	552.16439	210.6
[M+H-H2O]+	496.19849	202.5
[M+HCOO]-	558.19943	222.6
[M+CH3COO]-	572.21508	217.2
[M+Na-2H]-	534.17590	206.8
[M]+	513.20068	210.9
[M]-	513.20178	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20851

211.3

[M+Na]+

536.19045

215.4

[M-H]-

512.19395

219.9

[M+NH4]+

531.23505

214.7

[M+K]+

552.16439

210.6

[M+H-H2O]+

496.19849

202.5

[M+HCOO]-

558.19943

222.6

[M+CH3COO]-

572.21508

217.2

[M+Na-2H]-

534.17590

206.8

[M]+

513.20068

210.9

[M]-

513.20178

210.9

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

Schembl14014038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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