PubChemLite - Schembl26620068 (C23H19F2N5O2)

Structural Information

Molecular Formula

SMILES

CC#CCN1CC[C@@]2(C1=O)C3=C(C=C(C=C3)F)C(=O)N2CC4=CC5=NC(=C(C=C5N4)F)N

InChI

InChI=1S/C23H19F2N5O2/c1-2-3-7-29-8-6-23(22(29)32)16-5-4-13(24)9-15(16)21(31)30(23)12-14-10-18-19(27-14)11-17(25)20(26)28-18/h4-5,9-11,27H,6-8,12H2,1H3,(H2,26,28)/t23-/m0/s1

InChIKey

ZGRIZLDGBRZWGC-QHCPKHFHSA-N

Compound name

(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-1'-but-2-ynyl-6-fluorospiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

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]+	436.15798	200.9
[M+Na]+	458.13992	214.8
[M-H]-	434.14342	200.7
[M+NH4]+	453.18452	211.9
[M+K]+	474.11386	201.4
[M+H-H2O]+	418.14796	184.2
[M+HCOO]-	480.14890	209.3
[M+CH3COO]-	494.16455	207.2
[M+Na-2H]-	456.12537	194.4
[M]+	435.15015	193.8
[M]-	435.15125	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.15798

200.9

[M+Na]+

458.13992

214.8

[M-H]-

434.14342

200.7

[M+NH4]+

453.18452

211.9

[M+K]+

474.11386

201.4

[M+H-H2O]+

418.14796

184.2

[M+HCOO]-

480.14890

209.3

[M+CH3COO]-

494.16455

207.2

[M+Na-2H]-

456.12537

194.4

[M]+

435.15015

193.8

[M]-

435.15125

193.8

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

Schembl26620068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe