PubChemLite - (4r)-n-[4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydro-1h-beta-carboline-6-carboxamide (C21H24N6O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CNC(=O)C2=C1C3=C(N2)C=CC(=C3)C(=O)NC4=NC(=CS4)C(=O)NCCN(C)C

InChI

InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

InChIKey

QWFFPYQWUWLDBV-NSHDSACASA-N

Compound name

N-[2-(dimethylamino)ethyl]-2-[[(4R)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl]amino]-1,3-thiazole-4-carboxamide

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]+	441.17034	200.4
[M+Na]+	463.15228	206.2
[M-H]-	439.15578	204.8
[M+NH4]+	458.19688	210.6
[M+K]+	479.12622	201.2
[M+H-H2O]+	423.16032	193.1
[M+HCOO]-	485.16126	213.1
[M+CH3COO]-	499.17691	207.9
[M+Na-2H]-	461.13773	199.2
[M]+	440.16251	202.8
[M]-	440.16361	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.17034

200.4

[M+Na]+

463.15228

206.2

[M-H]-

439.15578

204.8

[M+NH4]+

458.19688

210.6

[M+K]+

479.12622

201.2

[M+H-H2O]+

423.16032

193.1

[M+HCOO]-

485.16126

213.1

[M+CH3COO]-

499.17691

207.9

[M+Na-2H]-

461.13773

199.2

[M]+

440.16251

202.8

[M]-

440.16361

202.8

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

(4r)-n-[4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydro-1h-beta-carboline-6-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe