PubChemLite - Schembl1625280 (C17H16Cl3NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H16Cl3NO6/c1-6(22)13-8-3-9(18)10(19)4-11(8)21(16(13)20)17-15(25)14(24)12(27-17)5-26-7(2)23/h3-4,12,14-15,17,24-25H,5H2,1-2H3/t12-,14-,15-,17-/m1/s1

InChIKey

PLUSJTHOGCKCFJ-DNNBLBMLSA-N

Compound name

[(2R,3S,4R,5R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-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]+	436.01161	192.4
[M+Na]+	457.99355	203.8
[M-H]-	433.99705	197.2
[M+NH4]+	453.03815	205.3
[M+K]+	473.96749	199.2
[M+H-H2O]+	418.00159	189.5
[M+HCOO]-	480.00253	195.0
[M+CH3COO]-	494.01818	221.5
[M+Na-2H]-	455.97900	186.8
[M]+	435.00378	201.4
[M]-	435.00488	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.01161

192.4

[M+Na]+

457.99355

203.8

[M-H]-

433.99705

197.2

[M+NH4]+

453.03815

205.3

[M+K]+

473.96749

199.2

[M+H-H2O]+

418.00159

189.5

[M+HCOO]-

480.00253

195.0

[M+CH3COO]-

494.01818

221.5

[M+Na-2H]-

455.97900

186.8

[M]+

435.00378

201.4

[M]-

435.00488

201.4

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

Schembl1625280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe