PubChemLite - 2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carboxamide (C14H13Cl3N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H13Cl3N2O5/c15-5-1-4-7(2-6(5)16)19(12(17)9(4)13(18)23)14-11(22)10(21)8(3-20)24-14/h1-2,8,10-11,14,20-22H,3H2,(H2,18,23)/t8-,10-,11-,14-/m1/s1

InChIKey

LQRHNJODCXAXAP-IDTAVKCVSA-N

Compound name

2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboxamide

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	184.4
[M+Na]+	416.97822	195.8
[M-H]-	392.98172	187.5
[M+NH4]+	412.02282	197.7
[M+K]+	432.95216	190.1
[M+H-H2O]+	376.98626	181.6
[M+HCOO]-	438.98720	187.3
[M+CH3COO]-	453.00285	214.1
[M+Na-2H]-	414.96367	180.0
[M]+	393.98845	189.0
[M]-	393.98955	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.99628

184.4

[M+Na]+

416.97822

195.8

[M-H]-

392.98172

187.5

[M+NH4]+

412.02282

197.7

[M+K]+

432.95216

190.1

[M+H-H2O]+

376.98626

181.6

[M+HCOO]-

438.98720

187.3

[M+CH3COO]-

453.00285

214.1

[M+Na-2H]-

414.96367

180.0

[M]+

393.98845

189.0

[M]-

393.98955

189.0

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

2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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