PubChemLite - Schembl1626145 (C17H14Cl3NO5)

Structural Information

Molecular Formula

SMILES

C1=COC(=C1)C2=C(N(C3=CC(=C(C=C32)Cl)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C17H14Cl3NO5/c18-8-4-7-10(5-9(8)19)21(16(20)13(7)11-2-1-3-25-11)17-15(24)14(23)12(6-22)26-17/h1-5,12,14-15,17,22-24H,6H2/t12-,14-,15-,17-/m1/s1

InChIKey

NYAJDUWEOWURTM-DNNBLBMLSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(furan-2-yl)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]+	418.00102	193.4
[M+Na]+	439.98296	205.6
[M-H]-	415.98646	200.8
[M+NH4]+	435.02756	206.5
[M+K]+	455.95690	200.6
[M+H-H2O]+	399.99100	190.3
[M+HCOO]-	461.99194	196.6
[M+CH3COO]-	476.00759	203.6
[M+Na-2H]-	437.96841	188.3
[M]+	416.99319	200.9
[M]-	416.99429	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.00102

193.4

[M+Na]+

439.98296

205.6

[M-H]-

415.98646

200.8

[M+NH4]+

435.02756

206.5

[M+K]+

455.95690

200.6

[M+H-H2O]+

399.99100

190.3

[M+HCOO]-

461.99194

196.6

[M+CH3COO]-

476.00759

203.6

[M+Na-2H]-

437.96841

188.3

[M]+

416.99319

200.9

[M]-

416.99429

200.9

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

Schembl1626145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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