PubChemLite - 1oyt (C23H23FN4O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@H]3[C@@H]([C@@H](N2C1)C4=CC=C(C=C4)C(=N)N)C(=O)N(C3=O)CC5=CC=C(C=C5)F

InChI

InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/t17-,18-,19-,20-/m0/s1

InChIKey

GJYCQHGTXMVIBG-MUGJNUQGSA-N

Compound name

4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

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]+	407.18778	195.6
[M+Na]+	429.16972	202.2
[M-H]-	405.17322	203.9
[M+NH4]+	424.21432	210.1
[M+K]+	445.14366	195.4
[M+H-H2O]+	389.17776	187.2
[M+HCOO]-	451.17870	212.1
[M+CH3COO]-	465.19435	204.3
[M+Na-2H]-	427.15517	188.8
[M]+	406.17995	190.8
[M]-	406.18105	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18778

195.6

[M+Na]+

429.16972

202.2

[M-H]-

405.17322

203.9

[M+NH4]+

424.21432

210.1

[M+K]+

445.14366

195.4

[M+H-H2O]+

389.17776

187.2

[M+HCOO]-

451.17870

212.1

[M+CH3COO]-

465.19435

204.3

[M+Na-2H]-

427.15517

188.8

[M]+

406.17995

190.8

[M]-

406.18105

190.8

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

1oyt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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