PubChemLite - 184691-36-9 (C25H29ClN4O3)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(=C1C(=O)O)CC(=O)NCCCN3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H29ClN4O3/c1-28-22-9-3-2-8-20(22)21(24(28)25(32)33)17-23(31)27-10-5-11-29-12-14-30(15-13-29)19-7-4-6-18(26)16-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,27,31)(H,32,33)

InChIKey

XEKIAPGNBDPGAH-UHFFFAOYSA-N

Compound name

3-[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1-methylindole-2-carboxylic acid

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]+	469.20008	213.2
[M+Na]+	491.18202	218.5
[M-H]-	467.18552	217.9
[M+NH4]+	486.22662	219.4
[M+K]+	507.15596	210.9
[M+H-H2O]+	451.19006	202.0
[M+HCOO]-	513.19100	222.4
[M+CH3COO]-	527.20665	234.8
[M+Na-2H]-	489.16747	210.3
[M]+	468.19225	214.9
[M]-	468.19335	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20008

213.2

[M+Na]+

491.18202

218.5

[M-H]-

467.18552

217.9

[M+NH4]+

486.22662

219.4

[M+K]+

507.15596

210.9

[M+H-H2O]+

451.19006

202.0

[M+HCOO]-

513.19100

222.4

[M+CH3COO]-

527.20665

234.8

[M+Na-2H]-

489.16747

210.3

[M]+

468.19225

214.9

[M]-

468.19335

214.9

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

184691-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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