PubChemLite - Chebi:173109 (C23H23ClN2O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H]1CC2C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24

InChI

InChI=1S/C23H23ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,16,18,20-21,25H,11-12H2,1-2H3/t16?,18-,20?,21+/m1/s1

InChIKey

CKRZDIUOUCGSBK-YBKKDXPLSA-N

Compound name

methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-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]+	443.13683	203.0
[M+Na]+	465.11877	209.0
[M-H]-	441.12227	206.9
[M+NH4]+	460.16337	213.2
[M+K]+	481.09271	203.5
[M+H-H2O]+	425.12681	194.6
[M+HCOO]-	487.12775	209.8
[M+CH3COO]-	501.14340	226.7
[M+Na-2H]-	463.10422	199.4
[M]+	442.12900	205.6
[M]-	442.13010	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13683

203.0

[M+Na]+

465.11877

209.0

[M-H]-

441.12227

206.9

[M+NH4]+

460.16337

213.2

[M+K]+

481.09271

203.5

[M+H-H2O]+

425.12681

194.6

[M+HCOO]-

487.12775

209.8

[M+CH3COO]-

501.14340

226.7

[M+Na-2H]-

463.10422

199.4

[M]+

442.12900

205.6

[M]-

442.13010

205.6

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

Chebi:173109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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