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 186.0
[M+Na]+ 415.11120 192.3
[M-H]- 391.11470 187.3
[M+NH4]+ 410.15580 195.5
[M+K]+ 431.08514 190.0
[M+H-H2O]+ 375.11924 180.7
[M+HCOO]- 437.12018 194.1
[M+CH3COO]- 451.13583 212.2
[M+Na-2H]- 413.09665 182.3
[M]+ 392.12143 186.0
[M]- 392.12253 186.0
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.