PubChemLite - 1h-indole-3-carboxaldehyde, 2,5,6-trichloro-1-b-d-ribofuranosyl-, o-methyloxime (C15H15Cl3N2O5)

Structural Information

Molecular Formula

SMILES

CO/N=C/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/C15H15Cl3N2O5/c1-24-19-4-7-6-2-8(16)9(17)3-10(6)20(14(7)18)15-13(23)12(22)11(5-21)25-15/h2-4,11-13,15,21-23H,5H2,1H3/b19-4+/t11-,12-,13-,15-/m1/s1

InChIKey

VMVHJLPCLZKSOP-QTGXSVLUSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-methoxyiminomethyl]indol-1-yl]oxolane-3,4-diol

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]+	409.01195	189.8
[M+Na]+	430.99389	201.6
[M-H]-	406.99739	194.2
[M+NH4]+	426.03849	203.5
[M+K]+	446.96783	196.1
[M+H-H2O]+	391.00193	186.0
[M+HCOO]-	453.00287	195.1
[M+CH3COO]-	467.01852	217.6
[M+Na-2H]-	428.97934	187.0
[M]+	408.00412	197.6
[M]-	408.00522	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.01195

189.8

[M+Na]+

430.99389

201.6

[M-H]-

406.99739

194.2

[M+NH4]+

426.03849

203.5

[M+K]+

446.96783

196.1

[M+H-H2O]+

391.00193

186.0

[M+HCOO]-

453.00287

195.1

[M+CH3COO]-

467.01852

217.6

[M+Na-2H]-

428.97934

187.0

[M]+

408.00412

197.6

[M]-

408.00522

197.6

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

1h-indole-3-carboxaldehyde, 2,5,6-trichloro-1-b-d-ribofuranosyl-, o-methyloxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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