PubChemLite - Umjd1844 (C15H14Cl3NO5)

Structural Information

Molecular Formula

SMILES

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

InChIKey

DLTDTXGOENZZDK-BPGGGUHBSA-N

Compound name

1-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-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	183.4
[M+Na]+	415.98296	195.4
[M-H]-	391.98646	186.9
[M+NH4]+	411.02756	197.4
[M+K]+	431.95690	189.7
[M+H-H2O]+	375.99100	180.7
[M+HCOO]-	437.99194	185.6
[M+CH3COO]-	452.00759	212.1
[M+Na-2H]-	413.96841	179.0
[M]+	392.99319	189.8
[M]-	392.99429	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.00102

183.4

[M+Na]+

415.98296

195.4

[M-H]-

391.98646

186.9

[M+NH4]+

411.02756

197.4

[M+K]+

431.95690

189.7

[M+H-H2O]+

375.99100

180.7

[M+HCOO]-

437.99194

185.6

[M+CH3COO]-

452.00759

212.1

[M+Na-2H]-

413.96841

179.0

[M]+

392.99319

189.8

[M]-

392.99429

189.8

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

Umjd1844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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