PubChemLite - Schembl12151883 (C26H30FN5O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C26H30FN5O2/c1-30(2)13-7-12-28-25(19-8-4-3-5-9-19)31-14-16-32(17-15-31)26(34)24(33)20-18-29-22-11-6-10-21(27)23(20)22/h3-6,8-11,18,29H,7,12-17H2,1-2H3

InChIKey

GXSPTWNGVFIKOB-UHFFFAOYSA-N

Compound name

1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione

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]+	464.24562	212.3
[M+Na]+	486.22756	214.7
[M-H]-	462.23106	217.9
[M+NH4]+	481.27216	218.2
[M+K]+	502.20150	209.0
[M+H-H2O]+	446.23560	199.1
[M+HCOO]-	508.23654	226.8
[M+CH3COO]-	522.25219	241.6
[M+Na-2H]-	484.21301	209.7
[M]+	463.23779	209.8
[M]-	463.23889	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.24562

212.3

[M+Na]+

486.22756

214.7

[M-H]-

462.23106

217.9

[M+NH4]+

481.27216

218.2

[M+K]+

502.20150

209.0

[M+H-H2O]+

446.23560

199.1

[M+HCOO]-

508.23654

226.8

[M+CH3COO]-

522.25219

241.6

[M+Na-2H]-

484.21301

209.7

[M]+

463.23779

209.8

[M]-

463.23889

209.8

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

Schembl12151883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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