PubChemLite - 1h-indole-3-carboxaldehyde, 2,5,6-trichloro-1-b-d-ribofuranosyl-, oxime (C14H13Cl3N2O5)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)Cl)N(C(=C2/C=N/O)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C14H13Cl3N2O5/c15-7-1-5-6(3-18-23)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(4-20)24-14/h1-3,10-12,14,20-23H,4H2/b18-3+/t10-,11-,12-,14-/m1/s1

InChIKey

UBWSGUSKNUWCKD-SFDJOKMXSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]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]+	394.99628	185.0
[M+Na]+	416.97822	196.8
[M-H]-	392.98172	188.3
[M+NH4]+	412.02282	198.6
[M+K]+	432.95216	190.8
[M+H-H2O]+	376.98626	181.7
[M+HCOO]-	438.98720	189.3
[M+CH3COO]-	453.00285	212.9
[M+Na-2H]-	414.96367	182.4
[M]+	393.98845	190.8
[M]-	393.98955	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.99628

185.0

[M+Na]+

416.97822

196.8

[M-H]-

392.98172

188.3

[M+NH4]+

412.02282

198.6

[M+K]+

432.95216

190.8

[M+H-H2O]+

376.98626

181.7

[M+HCOO]-

438.98720

189.3

[M+CH3COO]-

453.00285

212.9

[M+Na-2H]-

414.96367

182.4

[M]+

393.98845

190.8

[M]-

393.98955

190.8

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-, oxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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