PubChemLite - Schembl4807252 (C19H19F2N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)CN2C=C(C3=CC(=NC=C32)C(=O)NO)COC[C@@H](CO)O

InChI

InChI=1S/C19H19F2N3O5/c20-13-2-1-11(16(21)3-13)6-24-7-12(9-29-10-14(26)8-25)15-4-17(19(27)23-28)22-5-18(15)24/h1-5,7,14,25-26,28H,6,8-10H2,(H,23,27)/t14-/m1/s1

InChIKey

QJEQGIVHBDBRAQ-CQSZACIVSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[(2R)-2,3-dihydroxypropoxy]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]+	408.13655	190.4
[M+Na]+	430.11849	198.0
[M-H]-	406.12199	190.0
[M+NH4]+	425.16309	198.9
[M+K]+	446.09243	192.8
[M+H-H2O]+	390.12653	180.0
[M+HCOO]-	452.12747	205.8
[M+CH3COO]-	466.14312	220.0
[M+Na-2H]-	428.10394	190.1
[M]+	407.12872	192.1
[M]-	407.12982	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.13655

190.4

[M+Na]+

430.11849

198.0

[M-H]-

406.12199

190.0

[M+NH4]+

425.16309

198.9

[M+K]+

446.09243

192.8

[M+H-H2O]+

390.12653

180.0

[M+HCOO]-

452.12747

205.8

[M+CH3COO]-

466.14312

220.0

[M+Na-2H]-

428.10394

190.1

[M]+

407.12872

192.1

[M]-

407.12982

192.1

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

Schembl4807252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe