PubChemLite - 7-(2-carboxy-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylic acid (C20H17N5O7)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN5C=C(N=C5C4)C(=O)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C20H17N5O7/c26-18-11-5-16(25(31)32)15(6-14(11)24(10-1-2-10)7-12(18)19(27)28)22-3-4-23-8-13(20(29)30)21-17(23)9-22/h5-8,10H,1-4,9H2,(H,27,28)(H,29,30)

InChIKey

WAZNWXUMTDZEQQ-UHFFFAOYSA-N

Compound name

7-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid

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]+	440.12008	199.7
[M+Na]+	462.10202	207.7
[M-H]-	438.10552	204.7
[M+NH4]+	457.14662	200.0
[M+K]+	478.07596	196.1
[M+H-H2O]+	422.11006	195.2
[M+HCOO]-	484.11100	212.3
[M+CH3COO]-	498.12665	222.5
[M+Na-2H]-	460.08747	202.4
[M]+	439.11225	201.2
[M]-	439.11335	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.12008

199.7

[M+Na]+

462.10202

207.7

[M-H]-

438.10552

204.7

[M+NH4]+

457.14662

200.0

[M+K]+

478.07596

196.1

[M+H-H2O]+

422.11006

195.2

[M+HCOO]-

484.11100

212.3

[M+CH3COO]-

498.12665

222.5

[M+Na-2H]-

460.08747

202.4

[M]+

439.11225

201.2

[M]-

439.11335

201.2

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

7-(2-carboxy-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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