PubChemLite - N-acetyl-serotonin glucuronide (C18H22N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1

InChIKey

DRKQFNYKSNWOTC-RNGZQALNSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxyoxane-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]+	395.14488	187.4
[M+Na]+	417.12682	192.1
[M-H]-	393.13032	188.3
[M+NH4]+	412.17142	194.9
[M+K]+	433.10076	190.0
[M+H-H2O]+	377.13486	180.3
[M+HCOO]-	439.13580	198.8
[M+CH3COO]-	453.15145	215.0
[M+Na-2H]-	415.11227	185.7
[M]+	394.13705	187.3
[M]-	394.13815	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.14488

187.4

[M+Na]+

417.12682

192.1

[M-H]-

393.13032

188.3

[M+NH4]+

412.17142

194.9

[M+K]+

433.10076

190.0

[M+H-H2O]+

377.13486

180.3

[M+HCOO]-

439.13580

198.8

[M+CH3COO]-

453.15145

215.0

[M+Na-2H]-

415.11227

185.7

[M]+

394.13705

187.3

[M]-

394.13815

187.3

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

N-acetyl-serotonin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe