PubChemLite - Ptc299 (C25H20Cl2N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)[C@H]2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl

InChI

InChI=1S/C25H20Cl2N2O3/c1-31-18-7-2-15(3-8-18)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)32-19-9-4-16(26)5-10-19/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1

InChIKey

SRSHBZRURUNOSM-DEOSSOPVSA-N

Compound name

(4-chlorophenyl) (1S)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

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]+	467.09236	209.4
[M+Na]+	489.07430	227.7
[M+NH4]+	484.11890	217.7
[M+K]+	505.04824	218.8
[M-H]-	465.07780	215.5
[M+Na-2H]-	487.05975	217.1
[M]+	466.08453	214.6
[M]-	466.08563	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.09236

209.4

[M+Na]+

489.07430

227.7

[M+NH4]+

484.11890

217.7

[M+K]+

505.04824

218.8

[M-H]-

465.07780

215.5

[M+Na-2H]-

487.05975

217.1

[M]+

466.08453

214.6

[M]-

466.08563

214.6

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

Ptc299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe