PubChemLite - Schembl6699277 (C26H29FN4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)F)N5CCOCC5

InChI

InChI=1S/C26H29FN4O4/c27-21-4-1-19(2-5-21)16-28-26(33)23-18-31(30-9-13-35-14-10-30)24-6-3-20(15-22(24)25(23)32)17-29-7-11-34-12-8-29/h1-6,15,18H,7-14,16-17H2,(H,28,33)

InChIKey

HGBFLESAOAUOOT-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-1-morpholin-4-yl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

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]+	481.22458	219.2
[M+Na]+	503.20652	221.8
[M-H]-	479.21002	226.3
[M+NH4]+	498.25112	218.7
[M+K]+	519.18046	217.3
[M+H-H2O]+	463.21456	203.3
[M+HCOO]-	525.21550	226.5
[M+CH3COO]-	539.23115	223.4
[M+Na-2H]-	501.19197	218.3
[M]+	480.21675	213.2
[M]-	480.21785	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22458

219.2

[M+Na]+

503.20652

221.8

[M-H]-

479.21002

226.3

[M+NH4]+

498.25112

218.7

[M+K]+

519.18046

217.3

[M+H-H2O]+

463.21456

203.3

[M+HCOO]-

525.21550

226.5

[M+CH3COO]-

539.23115

223.4

[M+Na-2H]-

501.19197

218.3

[M]+

480.21675

213.2

[M]-

480.21785

213.2

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

Schembl6699277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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