PubChemLite - Chembl372656 (C28H34ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=C(C=CC(=C1)C2=C(C3=C(N2CC(=O)N(C)C)C=C(C=C3)C(=O)O)C4CCCCC4)Cl

InChI

InChI=1S/C28H34ClN3O3/c1-30(2)16-21-14-19(11-13-23(21)29)27-26(18-8-6-5-7-9-18)22-12-10-20(28(34)35)15-24(22)32(27)17-25(33)31(3)4/h10-15,18H,5-9,16-17H2,1-4H3,(H,34,35)

InChIKey

HXSVHEUVMNLVAQ-UHFFFAOYSA-N

Compound name

2-[4-chloro-3-[(dimethylamino)methyl]phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-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]+	496.23616	222.7
[M+Na]+	518.21810	227.0
[M-H]-	494.22160	232.7
[M+NH4]+	513.26270	231.8
[M+K]+	534.19204	222.2
[M+H-H2O]+	478.22614	212.9
[M+HCOO]-	540.22708	235.6
[M+CH3COO]-	554.24273	250.9
[M+Na-2H]-	516.20355	216.8
[M]+	495.22833	226.9
[M]-	495.22943	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.23616

222.7

[M+Na]+

518.21810

227.0

[M-H]-

494.22160

232.7

[M+NH4]+

513.26270

231.8

[M+K]+

534.19204

222.2

[M+H-H2O]+

478.22614

212.9

[M+HCOO]-

540.22708

235.6

[M+CH3COO]-

554.24273

250.9

[M+Na-2H]-

516.20355

216.8

[M]+

495.22833

226.9

[M]-

495.22943

226.9

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

Chembl372656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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