PubChemLite - Schembl2629069 (C23H18FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CN=CO5)F

InChI

InChI=1S/C23H18FN5O4/c24-16-11-27-19(17-12-25-13-33-17)20-18(16)15(10-26-20)21(30)23(32)29-8-6-28(7-9-29)22(31)14-4-2-1-3-5-14/h1-5,10-13,26H,6-9H2

InChIKey

BKTSRBTZGGUXTK-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-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]+	448.14156	201.0
[M+Na]+	470.12350	207.4
[M-H]-	446.12700	207.3
[M+NH4]+	465.16810	204.3
[M+K]+	486.09744	202.1
[M+H-H2O]+	430.13154	188.6
[M+HCOO]-	492.13248	211.2
[M+CH3COO]-	506.14813	207.7
[M+Na-2H]-	468.10895	197.0
[M]+	447.13373	199.0
[M]-	447.13483	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14156

201.0

[M+Na]+

470.12350

207.4

[M-H]-

446.12700

207.3

[M+NH4]+

465.16810

204.3

[M+K]+

486.09744

202.1

[M+H-H2O]+

430.13154

188.6

[M+HCOO]-

492.13248

211.2

[M+CH3COO]-

506.14813

207.7

[M+Na-2H]-

468.10895

197.0

[M]+

447.13373

199.0

[M]-

447.13483

199.0

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

Schembl2629069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe