PubChemLite - Chembl363199 (C27H29ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)NCC4CC4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)

InChIKey

RSTWMCCXMRBAME-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-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]+	465.19396	203.6
[M+Na]+	487.17590	209.9
[M-H]-	463.17940	213.7
[M+NH4]+	482.22050	208.3
[M+K]+	503.14984	201.6
[M+H-H2O]+	447.18394	195.2
[M+HCOO]-	509.18488	215.8
[M+CH3COO]-	523.20053	210.9
[M+Na-2H]-	485.16135	200.6
[M]+	464.18613	206.3
[M]-	464.18723	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19396

203.6

[M+Na]+

487.17590

209.9

[M-H]-

463.17940

213.7

[M+NH4]+

482.22050

208.3

[M+K]+

503.14984

201.6

[M+H-H2O]+

447.18394

195.2

[M+HCOO]-

509.18488

215.8

[M+CH3COO]-

523.20053

210.9

[M+Na-2H]-

485.16135

200.6

[M]+

464.18613

206.3

[M]-

464.18723

206.3

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

Chembl363199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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