PubChemLite - 3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-n-(2,2-dimethoxyethyl)-4-fluoro-1h-indole-7-carboxamide- (C26H27FN4O6)

Structural Information

Molecular Formula

SMILES

COC(CNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC

InChI

InChI=1S/C26H27FN4O6/c1-36-20(37-2)15-29-24(33)17-8-9-19(27)21-18(14-28-22(17)21)23(32)26(35)31-12-10-30(11-13-31)25(34)16-6-4-3-5-7-16/h3-9,14,20,28H,10-13,15H2,1-2H3,(H,29,33)

InChIKey

AUZGQKITIJHNIW-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2,2-dimethoxyethyl)-4-fluoro-1H-indole-7-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]+	511.19875	216.4
[M+Na]+	533.18069	218.4
[M-H]-	509.18419	220.0
[M+NH4]+	528.22529	218.9
[M+K]+	549.15463	214.9
[M+H-H2O]+	493.18873	204.5
[M+HCOO]-	555.18967	226.7
[M+CH3COO]-	569.20532	242.6
[M+Na-2H]-	531.16614	211.7
[M]+	510.19092	215.7
[M]-	510.19202	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19875

216.4

[M+Na]+

533.18069

218.4

[M-H]-

509.18419

220.0

[M+NH4]+

528.22529

218.9

[M+K]+

549.15463

214.9

[M+H-H2O]+

493.18873

204.5

[M+HCOO]-

555.18967

226.7

[M+CH3COO]-

569.20532

242.6

[M+Na-2H]-

531.16614

211.7

[M]+

510.19092

215.7

[M]-

510.19202

215.7

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

3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-n-(2,2-dimethoxyethyl)-4-fluoro-1h-indole-7-carboxamide-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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