PubChemLite - 3-{cyclobutyl[3-(5-fluoro-1h-indol-3-yl)propyl]amino}-8-fluorochromane-5-carboxamide (C25H27F2N3O2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)N(CCCC2=CNC3=C2C=C(C=C3)F)C4CC5=C(C=CC(=C5OC4)F)C(=O)N

InChI

InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)

InChIKey

PTXOOZZUDQZJHO-UHFFFAOYSA-N

Compound name

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-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]+	440.21440	206.6
[M+Na]+	462.19634	209.9
[M-H]-	438.19984	213.1
[M+NH4]+	457.24094	209.3
[M+K]+	478.17028	208.0
[M+H-H2O]+	422.20438	189.1
[M+HCOO]-	484.20532	219.2
[M+CH3COO]-	498.22097	212.8
[M+Na-2H]-	460.18179	203.6
[M]+	439.20657	211.4
[M]-	439.20767	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.21440

206.6

[M+Na]+

462.19634

209.9

[M-H]-

438.19984

213.1

[M+NH4]+

457.24094

209.3

[M+K]+

478.17028

208.0

[M+H-H2O]+

422.20438

189.1

[M+HCOO]-

484.20532

219.2

[M+CH3COO]-

498.22097

212.8

[M+Na-2H]-

460.18179

203.6

[M]+

439.20657

211.4

[M]-

439.20767

211.4

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

3-{cyclobutyl[3-(5-fluoro-1h-indol-3-yl)propyl]amino}-8-fluorochromane-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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