PubChemLite - Umjd1847 (C16H14Cl3NO6)

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=O)Cl)Cl)O)O

InChI

InChI=1S/C16H14Cl3NO6/c1-6(22)25-5-12-13(23)14(24)16(26-12)20-11-3-10(18)9(17)2-7(11)8(4-21)15(20)19/h2-4,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1

InChIKey

IWWRQXBJTJDXFB-IXYNUQLISA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-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]+	421.99596	189.2
[M+Na]+	443.97790	201.3
[M-H]-	419.98140	193.9
[M+NH4]+	439.02250	202.6
[M+K]+	459.95184	196.2
[M+H-H2O]+	403.98594	186.0
[M+HCOO]-	465.98688	192.8
[M+CH3COO]-	480.00253	217.8
[M+Na-2H]-	441.96335	184.9
[M]+	420.98813	198.2
[M]-	420.98923	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.99596

189.2

[M+Na]+

443.97790

201.3

[M-H]-

419.98140

193.9

[M+NH4]+

439.02250

202.6

[M+K]+

459.95184

196.2

[M+H-H2O]+

403.98594

186.0

[M+HCOO]-

465.98688

192.8

[M+CH3COO]-

480.00253

217.8

[M+Na-2H]-

441.96335

184.9

[M]+

420.98813

198.2

[M]-

420.98923

198.2

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

Umjd1847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe