PubChemLite - Schembl4805997 (C23H24FN5O3)

Structural Information

Molecular Formula

SMILES

CN(C(=O)C1=NC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)CN4[C@H]5CC[C@@H]4C(=O)NC5)O

InChI

InChI=1S/C23H24FN5O3/c1-27(32)23(31)19-8-18-15(13-29-17-6-7-20(29)22(30)26-9-17)12-28(21(18)10-25-19)11-14-2-4-16(24)5-3-14/h2-5,8,10,12,17,20,32H,6-7,9,11,13H2,1H3,(H,26,30)/t17-,20+/m0/s1

InChIKey

GBKBVRIJYKHCOF-FXAWDEMLSA-N

Compound name

1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[[(1R,5S)-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrrolo[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]+	438.19358	202.5
[M+Na]+	460.17552	209.1
[M-H]-	436.17902	205.7
[M+NH4]+	455.22012	211.3
[M+K]+	476.14946	202.6
[M+H-H2O]+	420.18356	191.7
[M+HCOO]-	482.18450	213.5
[M+CH3COO]-	496.20015	209.3
[M+Na-2H]-	458.16097	199.6
[M]+	437.18575	201.6
[M]-	437.18685	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19358

202.5

[M+Na]+

460.17552

209.1

[M-H]-

436.17902

205.7

[M+NH4]+

455.22012

211.3

[M+K]+

476.14946

202.6

[M+H-H2O]+

420.18356

191.7

[M+HCOO]-

482.18450

213.5

[M+CH3COO]-

496.20015

209.3

[M+Na-2H]-

458.16097

199.6

[M]+

437.18575

201.6

[M]-

437.18685

201.6

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

Schembl4805997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe