CID 131769960

Cyclic n-acetylserotonin glucuronide

Structural Information

Molecular Formula
C18H20N2O8
SMILES
CC(=O)N1CCC2=C1NC3=C2C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C18H20N2O8/c1-7(21)20-5-4-9-10-6-8(2-3-11(10)19-16(9)20)27-18-14(24)12(22)13(23)15(28-18)17(25)26/h2-3,6,12-15,18-19,22-24H,4-5H2,1H3,(H,25,26)
InChIKey
DHEUSGDHJNTOLK-UHFFFAOYSA-N
Compound name
6-[(3-acetyl-2,4-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.12198 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12926 188.1
[M+Na]+ 415.11120 195.3
[M+NH4]+ 410.15580 190.8
[M+K]+ 431.08514 198.9
[M-H]- 391.11470 186.9
[M+Na-2H]- 413.09665 184.8
[M]+ 392.12143 188.0
[M]- 392.12253 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.