PubChemLite - Indolylacetylglucuronide (C16H17NO8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

InChIKey

BPTLUNCVRGWZSW-JHZZJYKESA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid

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]+	352.10271	174.9
[M+Na]+	374.08465	180.7
[M-H]-	350.08815	175.8
[M+NH4]+	369.12925	184.3
[M+K]+	390.05859	178.6
[M+H-H2O]+	334.09269	168.4
[M+HCOO]-	396.09363	186.1
[M+CH3COO]-	410.10928	201.9
[M+Na-2H]-	372.07010	174.1
[M]+	351.09488	174.4
[M]-	351.09598	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.10271

174.9

[M+Na]+

374.08465

180.7

[M-H]-

350.08815

175.8

[M+NH4]+

369.12925

184.3

[M+K]+

390.05859

178.6

[M+H-H2O]+

334.09269

168.4

[M+HCOO]-

396.09363

186.1

[M+CH3COO]-

410.10928

201.9

[M+Na-2H]-

372.07010

174.1

[M]+

351.09488

174.4

[M]-

351.09598

174.4

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

Indolylacetylglucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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