PubChemLite - 2206825-87-6 (C25H27N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)NCCCCC(=O)O)C(=N2)C(=O)N

InChI

InChI=1S/C25H27N5O5/c1-35-19-11-9-18(10-12-19)30-23-20(22(28-30)24(26)33)13-15-29(25(23)34)17-7-5-16(6-8-17)27-14-3-2-4-21(31)32/h5-12,27H,2-4,13-15H2,1H3,(H2,26,33)(H,31,32)

InChIKey

JYXZVSMVCZWUPI-UHFFFAOYSA-N

Compound name

5-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]anilino]pentanoic 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]+	478.20851	213.0
[M+Na]+	500.19045	217.0
[M-H]-	476.19395	218.0
[M+NH4]+	495.23505	217.1
[M+K]+	516.16439	211.9
[M+H-H2O]+	460.19849	201.5
[M+HCOO]-	522.19943	227.6
[M+CH3COO]-	536.21508	242.4
[M+Na-2H]-	498.17590	210.5
[M]+	477.20068	213.3
[M]-	477.20178	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.20851

213.0

[M+Na]+

500.19045

217.0

[M-H]-

476.19395

218.0

[M+NH4]+

495.23505

217.1

[M+K]+

516.16439

211.9

[M+H-H2O]+

460.19849

201.5

[M+HCOO]-

522.19943

227.6

[M+CH3COO]-

536.21508

242.4

[M+Na-2H]-

498.17590

210.5

[M]+

477.20068

213.3

[M]-

477.20178

213.4

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

2206825-87-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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