PubChemLite - Rsl3 (C23H21ClN2O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24

InChI

InChI=1S/C23H21ClN2O5/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/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1

InChIKey

TXJZRSRTYPUYRW-NQIIRXRSSA-N

Compound name

methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[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]+	441.12118	201.7
[M+Na]+	463.10312	209.6
[M-H]-	439.10662	206.5
[M+NH4]+	458.14772	212.1
[M+K]+	479.07706	203.9
[M+H-H2O]+	423.11116	193.1
[M+HCOO]-	485.11210	211.3
[M+CH3COO]-	499.12775	226.0
[M+Na-2H]-	461.08857	200.0
[M]+	440.11335	207.1
[M]-	440.11445	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12118

201.7

[M+Na]+

463.10312

209.6

[M-H]-

439.10662

206.5

[M+NH4]+

458.14772

212.1

[M+K]+

479.07706

203.9

[M+H-H2O]+

423.11116

193.1

[M+HCOO]-

485.11210

211.3

[M+CH3COO]-

499.12775

226.0

[M+Na-2H]-

461.08857

200.0

[M]+

440.11335

207.1

[M]-

440.11445

207.1

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

Rsl3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe