PubChemLite - 5-chloro-n-[(1s,2r)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl]-1h-indole-2-carboxamide (C21H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CN(C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC

InChI

InChI=1S/C21H22ClN3O4/c1-25(29-2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1

InChIKey

WEQLRDLTRCEUHG-PKOBYXMFSA-N

Compound name

5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-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]+	416.13716	195.7
[M+Na]+	438.11910	200.2
[M-H]-	414.12260	200.8
[M+NH4]+	433.16370	206.4
[M+K]+	454.09304	196.1
[M+H-H2O]+	398.12714	187.7
[M+HCOO]-	460.12808	210.6
[M+CH3COO]-	474.14373	226.3
[M+Na-2H]-	436.10455	195.1
[M]+	415.12933	199.9
[M]-	415.13043	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13716

195.7

[M+Na]+

438.11910

200.2

[M-H]-

414.12260

200.8

[M+NH4]+

433.16370

206.4

[M+K]+

454.09304

196.1

[M+H-H2O]+

398.12714

187.7

[M+HCOO]-

460.12808

210.6

[M+CH3COO]-

474.14373

226.3

[M+Na-2H]-

436.10455

195.1

[M]+

415.12933

199.9

[M]-

415.13043

199.9

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

5-chloro-n-[(1s,2r)-2-hydroxy-3-(methoxymethylamino)-3-oxo-1-(phenylmethyl)propyl]-1h-indole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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