PubChemLite - Schembl1626766 (C16H14Cl3NO7)

Structural Information

Molecular Formula

SMILES

COC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3C(=C2Cl)C=O)Cl)Cl)O)O

InChI

InChI=1S/C16H14Cl3NO7/c1-25-16(24)26-5-11-12(22)13(23)15(27-11)20-10-3-9(18)8(17)2-6(10)7(4-21)14(20)19/h2-4,11-13,15,22-23H,5H2,1H3/t11-,12-,13-,15-/m1/s1

InChIKey

PVADVLLJHQWJLX-RGCMKSIDSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl methyl carbonate

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]+	437.99086	190.4
[M+Na]+	459.97280	202.3
[M-H]-	435.97630	195.2
[M+NH4]+	455.01740	203.2
[M+K]+	475.94674	198.1
[M+H-H2O]+	419.98084	187.2
[M+HCOO]-	481.98178	194.3
[M+CH3COO]-	495.99743	219.4
[M+Na-2H]-	457.95825	186.5
[M]+	436.98303	200.8
[M]-	436.98413	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.99086

190.4

[M+Na]+

459.97280

202.3

[M-H]-

435.97630

195.2

[M+NH4]+

455.01740

203.2

[M+K]+

475.94674

198.1

[M+H-H2O]+

419.98084

187.2

[M+HCOO]-

481.98178

194.3

[M+CH3COO]-

495.99743

219.4

[M+Na-2H]-

457.95825

186.5

[M]+

436.98303

200.8

[M]-

436.98413

200.8

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

Schembl1626766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe