PubChemLite - Unii-m6e70b7ahm (C26H37N7O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN([C@@H](CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC(=O)C4=CC=CC=N4)C)CC5CCOCC5

InChI

InChI=1S/C26H37N7O3/c1-17-14-32(18(2)13-31(17)15-19-8-11-36-12-9-19)25(35)33-16-20-22(26(33,3)4)29-30-23(20)28-24(34)21-7-5-6-10-27-21/h5-7,10,17-19H,8-9,11-16H2,1-4H3,(H2,28,29,30,34)/t17-,18+/m1/s1

InChIKey

WIUOWTNXQICTJG-MSOLQXFVSA-N

Compound name

N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]pyridine-2-carboxamide

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]+	496.30306	222.6
[M+Na]+	518.28500	225.2
[M-H]-	494.28850	227.3
[M+NH4]+	513.32960	225.0
[M+K]+	534.25894	220.2
[M+H-H2O]+	478.29304	210.2
[M+HCOO]-	540.29398	226.3
[M+CH3COO]-	554.30963	226.1
[M+Na-2H]-	516.27045	214.2
[M]+	495.29523	216.7
[M]-	495.29633	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.30306

222.6

[M+Na]+

518.28500

225.2

[M-H]-

494.28850

227.3

[M+NH4]+

513.32960

225.0

[M+K]+

534.25894

220.2

[M+H-H2O]+

478.29304

210.2

[M+HCOO]-

540.29398

226.3

[M+CH3COO]-

554.30963

226.1

[M+Na-2H]-

516.27045

214.2

[M]+

495.29523

216.7

[M]-

495.29633

216.7

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

Unii-m6e70b7ahm

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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