CID 65096

6-sulfatoxymelatonin

Structural Information

Molecular Formula
C13H16N2O6S
SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O
InChI
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
InChIKey
QQEILXDLZRLTME-UHFFFAOYSA-N
Compound name
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

560
References

340
Patents

328.0729 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08018 172.5
[M+Na]+ 351.06212 180.6
[M+NH4]+ 346.10672 176.5
[M+K]+ 367.03606 178.0
[M-H]- 327.06562 170.1
[M+Na-2H]- 349.04757 173.9
[M]+ 328.07235 172.9
[M]- 328.07345 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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