PubChemLite - Schembl1626047 (C18H18Cl3NO6)

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)COC(=O)C)O)O)Cl

InChI

InChI=1S/C18H18Cl3NO6/c1-3-12(24)14-8-4-9(19)10(20)5-11(8)22(17(14)21)18-16(26)15(25)13(28-18)6-27-7(2)23/h4-5,13,15-16,18,25-26H,3,6H2,1-2H3/t13-,15-,16-,18-/m1/s1

InChIKey

KZBMVJJJERBARY-GFOCRRMGSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-propanoylindol-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]+	450.02724	197.0
[M+Na]+	472.00918	207.9
[M-H]-	448.01268	201.5
[M+NH4]+	467.05378	209.2
[M+K]+	487.98312	203.1
[M+H-H2O]+	432.01722	193.8
[M+HCOO]-	494.01816	199.1
[M+CH3COO]-	508.03381	224.2
[M+Na-2H]-	469.99463	190.8
[M]+	449.01941	206.3
[M]-	449.02051	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.02724

197.0

[M+Na]+

472.00918

207.9

[M-H]-

448.01268

201.5

[M+NH4]+

467.05378

209.2

[M+K]+

487.98312

203.1

[M+H-H2O]+

432.01722

193.8

[M+HCOO]-

494.01816

199.1

[M+CH3COO]-

508.03381

224.2

[M+Na-2H]-

469.99463

190.8

[M]+

449.01941

206.3

[M]-

449.02051

206.3

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

Schembl1626047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe