PubChemLite - Schembl4807620 (C23H23F2N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]2[C@H]1C(=O)NC2)CC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C23H23F2N5O3/c24-16-2-1-13(19(25)5-16)11-30-12-15(18-6-20(23(32)28-33)26-8-21(18)30)10-29-4-3-17-14(9-29)7-27-22(17)31/h1-2,5-6,8,12,14,17,33H,3-4,7,9-11H2,(H,27,31)(H,28,32)/t14-,17+/m1/s1

InChIKey

VPUZOGPTMAWTNX-PBHICJAKSA-N

Compound name

3-[[(3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-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]+	456.18418	206.0
[M+Na]+	478.16612	213.3
[M-H]-	454.16962	208.3
[M+NH4]+	473.21072	213.1
[M+K]+	494.14006	205.0
[M+H-H2O]+	438.17416	194.2
[M+HCOO]-	500.17510	215.7
[M+CH3COO]-	514.19075	212.0
[M+Na-2H]-	476.15157	201.5
[M]+	455.17635	201.7
[M]-	455.17745	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18418

206.0

[M+Na]+

478.16612

213.3

[M-H]-

454.16962

208.3

[M+NH4]+

473.21072

213.1

[M+K]+

494.14006

205.0

[M+H-H2O]+

438.17416

194.2

[M+HCOO]-

500.17510

215.7

[M+CH3COO]-

514.19075

212.0

[M+Na-2H]-

476.15157

201.5

[M]+

455.17635

201.7

[M]-

455.17745

201.7

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

Schembl4807620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe