PubChemLite - D-ribitol, 1-c-(1-acetyl-2,5,6-trichloro-1h-indol-3-yl)-1,4-anhydro-, (1s)- (C15H14Cl3NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C2=CC(=C(C=C2C(=C1Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl

InChI

InChI=1S/C15H14Cl3NO5/c1-5(21)19-9-3-8(17)7(16)2-6(9)11(15(19)18)14-13(23)12(22)10(4-20)24-14/h2-3,10,12-14,20,22-23H,4H2,1H3/t10-,12-,13-,14+/m1/s1

InChIKey

MXPRLFBAGNFFGC-ZRJCITRHSA-N

Compound name

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

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]+	394.00102	183.7
[M+Na]+	415.98296	195.8
[M-H]-	391.98646	187.2
[M+NH4]+	411.02756	197.7
[M+K]+	431.95690	190.1
[M+H-H2O]+	375.99100	181.0
[M+HCOO]-	437.99194	185.9
[M+CH3COO]-	452.00759	211.5
[M+Na-2H]-	413.96841	179.2
[M]+	392.99319	190.0
[M]-	392.99429	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.00102

183.7

[M+Na]+

415.98296

195.8

[M-H]-

391.98646

187.2

[M+NH4]+

411.02756

197.7

[M+K]+

431.95690

190.1

[M+H-H2O]+

375.99100

181.0

[M+HCOO]-

437.99194

185.9

[M+CH3COO]-

452.00759

211.5

[M+Na-2H]-

413.96841

179.2

[M]+

392.99319

190.0

[M]-

392.99429

190.0

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

D-ribitol, 1-c-(1-acetyl-2,5,6-trichloro-1h-indol-3-yl)-1,4-anhydro-, (1s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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