PubChemLite - Schembl6431600 (C21H18FN5O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC(=N3)F)[N+](=O)[O-])C(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H18FN5O5/c1-12-11-25(20(29)13-5-3-2-4-6-13)7-8-26(12)21(30)18(28)14-10-23-19-17(14)15(27(31)32)9-16(22)24-19/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,24)/t12-/m1/s1

InChIKey

REIQKTFHPDTSMA-GFCCVEGCSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-fluoro-4-nitro-1H-pyrrolo[2,3-b]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]+	440.13648	197.8
[M+Na]+	462.11842	202.3
[M-H]-	438.12192	201.2
[M+NH4]+	457.16302	201.7
[M+K]+	478.09236	192.7
[M+H-H2O]+	422.12646	190.2
[M+HCOO]-	484.12740	209.6
[M+CH3COO]-	498.14305	220.7
[M+Na-2H]-	460.10387	198.6
[M]+	439.12865	192.8
[M]-	439.12975	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13648

197.8

[M+Na]+

462.11842

202.3

[M-H]-

438.12192

201.2

[M+NH4]+

457.16302

201.7

[M+K]+

478.09236

192.7

[M+H-H2O]+

422.12646

190.2

[M+HCOO]-

484.12740

209.6

[M+CH3COO]-

498.14305

220.7

[M+Na-2H]-

460.10387

198.6

[M]+

439.12865

192.8

[M]-

439.12975

192.8

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

Schembl6431600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe