PubChemLite - Schembl1626724 (C18H18Cl3NO6)

Structural Information

Molecular Formula

SMILES

CCCC(=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/C18H18Cl3NO6/c1-2-3-14(24)27-7-13-15(25)16(26)18(28-13)22-12-5-11(20)10(19)4-8(12)9(6-23)17(22)21/h4-6,13,15-16,18,25-26H,2-3,7H2,1H3/t13-,15-,16-,18-/m1/s1

InChIKey

ZRHXENMBXGMLQR-GFOCRRMGSA-N

Compound name

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

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]+	450.02724	198.2
[M+Na]+	472.00918	209.4
[M-H]-	448.01268	202.5
[M+NH4]+	467.05378	210.4
[M+K]+	487.98312	204.0
[M+H-H2O]+	432.01722	194.5
[M+HCOO]-	494.01816	201.1
[M+CH3COO]-	508.03381	223.3
[M+Na-2H]-	469.99463	192.8
[M]+	449.01941	207.8
[M]-	449.02051	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.02724

198.2

[M+Na]+

472.00918

209.4

[M-H]-

448.01268

202.5

[M+NH4]+

467.05378

210.4

[M+K]+

487.98312

204.0

[M+H-H2O]+

432.01722

194.5

[M+HCOO]-

494.01816

201.1

[M+CH3COO]-

508.03381

223.3

[M+Na-2H]-

469.99463

192.8

[M]+

449.01941

207.8

[M]-

449.02051

207.8

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

Schembl1626724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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