PubChemLite - Pd 123972 (C23H30F2N4O3)

Structural Information

Molecular Formula

SMILES

CCNCC1CN(CC1CNCC)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C23H30F2N4O3/c1-3-26-8-13-10-28(11-14(13)9-27-4-2)21-18(24)7-16-20(19(21)25)29(15-5-6-15)12-17(22(16)30)23(31)32/h7,12-15,26-27H,3-6,8-11H2,1-2H3,(H,31,32)

InChIKey

MTNVQSHDUOXDAA-UHFFFAOYSA-N

Compound name

7-[3,4-bis(ethylaminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-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]+	449.23588	203.6
[M+Na]+	471.21782	211.9
[M-H]-	447.22132	208.3
[M+NH4]+	466.26242	207.7
[M+K]+	487.19176	203.0
[M+H-H2O]+	431.22586	193.7
[M+HCOO]-	493.22680	218.4
[M+CH3COO]-	507.24245	240.4
[M+Na-2H]-	469.20327	199.2
[M]+	448.22805	205.1
[M]-	448.22915	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.23588

203.6

[M+Na]+

471.21782

211.9

[M-H]-

447.22132

208.3

[M+NH4]+

466.26242

207.7

[M+K]+

487.19176

203.0

[M+H-H2O]+

431.22586

193.7

[M+HCOO]-

493.22680

218.4

[M+CH3COO]-

507.24245

240.4

[M+Na-2H]-

469.20327

199.2

[M]+

448.22805

205.1

[M]-

448.22915

205.1

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

Pd 123972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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