PubChemLite - Schembl1626582 (C15H15Cl3N2O5)

Structural Information

Molecular Formula

SMILES

COC(=N)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/c1-24-14(19)10-5-2-6(16)7(17)3-8(5)20(13(10)18)15-12(23)11(22)9(4-21)25-15/h2-3,9,11-12,15,19,21-23H,4H2,1H3/t9-,11-,12-,15-/m1/s1

InChIKey

IDJSIHWAYVGRSY-SDBHATRESA-N

Compound name

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

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	188.8
[M+Na]+	430.99389	199.9
[M-H]-	406.99739	192.2
[M+NH4]+	426.03849	201.8
[M+K]+	446.96783	194.3
[M+H-H2O]+	391.00193	185.7
[M+HCOO]-	453.00287	192.0
[M+CH3COO]-	467.01852	216.6
[M+Na-2H]-	428.97934	184.8
[M]+	408.00412	194.6
[M]-	408.00522	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.01195

188.8

[M+Na]+

430.99389

199.9

[M-H]-

406.99739

192.2

[M+NH4]+

426.03849

201.8

[M+K]+

446.96783

194.3

[M+H-H2O]+

391.00193

185.7

[M+HCOO]-

453.00287

192.0

[M+CH3COO]-

467.01852

216.6

[M+Na-2H]-

428.97934

184.8

[M]+

408.00412

194.6

[M]-

408.00522

194.6

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

Schembl1626582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe