PubChemLite - Schembl1625067 (C16H13Cl3N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3C(=C2Cl)C#N)Cl)Cl)O)O

InChI

InChI=1S/C16H13Cl3N2O5/c1-6(22)25-5-12-13(23)14(24)16(26-12)21-11-3-10(18)9(17)2-7(11)8(4-20)15(21)19/h2-3,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1

InChIKey

IFPYNYPXPXLNMN-IXYNUQLISA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate

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]+	418.99628	190.8
[M+Na]+	440.97822	205.1
[M-H]-	416.98172	193.9
[M+NH4]+	436.02282	202.9
[M+K]+	456.95216	197.5
[M+H-H2O]+	400.98626	180.8
[M+HCOO]-	462.98720	192.5
[M+CH3COO]-	477.00285	225.6
[M+Na-2H]-	438.96367	186.5
[M]+	417.98845	193.1
[M]-	417.98955	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.99628

190.8

[M+Na]+

440.97822

205.1

[M-H]-

416.98172

193.9

[M+NH4]+

436.02282

202.9

[M+K]+

456.95216

197.5

[M+H-H2O]+

400.98626

180.8

[M+HCOO]-

462.98720

192.5

[M+CH3COO]-

477.00285

225.6

[M+Na-2H]-

438.96367

186.5

[M]+

417.98845

193.1

[M]-

417.98955

193.1

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

Schembl1625067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe