PubChemLite - 421567-36-4 (C26H25FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC(=CC=C5)F

InChI

InChI=1S/C26H25FN2O4/c1-14-22(25(31)29-17-6-4-5-16(27)10-17)23(15-7-8-20-21(9-15)33-13-32-20)24-18(28-14)11-26(2,3)12-19(24)30/h4-10,23,28H,11-13H2,1-3H3,(H,29,31)

InChIKey

FATKNKIAXPXFOC-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-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]+	449.18712	210.2
[M+Na]+	471.16906	217.6
[M-H]-	447.17256	219.0
[M+NH4]+	466.21366	219.7
[M+K]+	487.14300	213.2
[M+H-H2O]+	431.17710	199.7
[M+HCOO]-	493.17804	221.1
[M+CH3COO]-	507.19369	218.0
[M+Na-2H]-	469.15451	208.8
[M]+	448.17929	208.3
[M]-	448.18039	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18712

210.2

[M+Na]+

471.16906

217.6

[M-H]-

447.17256

219.0

[M+NH4]+

466.21366

219.7

[M+K]+

487.14300

213.2

[M+H-H2O]+

431.17710

199.7

[M+HCOO]-

493.17804

221.1

[M+CH3COO]-

507.19369

218.0

[M+Na-2H]-

469.15451

208.8

[M]+

448.17929

208.3

[M]-

448.18039

208.3

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

421567-36-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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