PubChemLite - Schembl1626975 (C16H16Cl3NO5)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1=C(N(C2=CC(=C(C=C21)Cl)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl

InChI

InChI=1S/C16H16Cl3NO5/c1-2-10(22)12-6-3-7(17)8(18)4-9(6)20(15(12)19)16-14(24)13(23)11(5-21)25-16/h3-4,11,13-14,16,21,23-24H,2,5H2,1H3/t11-,13-,14-,16-/m1/s1

InChIKey

UEJWSLXOWXHOTA-XKVFNRALSA-N

Compound name

1-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]propan-1-one

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]+	408.01668	187.9
[M+Na]+	429.99862	199.5
[M-H]-	406.00212	191.2
[M+NH4]+	425.04322	201.3
[M+K]+	445.97256	193.5
[M+H-H2O]+	390.00666	185.0
[M+HCOO]-	452.00760	189.8
[M+CH3COO]-	466.02325	214.8
[M+Na-2H]-	427.98407	183.0
[M]+	407.00885	194.6
[M]-	407.00995	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.01668

187.9

[M+Na]+

429.99862

199.5

[M-H]-

406.00212

191.2

[M+NH4]+

425.04322

201.3

[M+K]+

445.97256

193.5

[M+H-H2O]+

390.00666

185.0

[M+HCOO]-

452.00760

189.8

[M+CH3COO]-

466.02325

214.8

[M+Na-2H]-

427.98407

183.0

[M]+

407.00885

194.6

[M]-

407.00995

194.6

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

Schembl1626975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe