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
2
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]+ 393.129256 186.0
[M+Na]+ 415.111198 192.3
[M-H]- 391.114704 187.3
[M+NH4]+ 410.155803 195.5
[M+K]+ 431.085138 190.0
[M+H-H2O]+ 375.119240 180.7
[M+HCOO]- 437.120181 194.1
[M+CH3COO]- 451.135831 212.2
[M+Na-2H]- 413.096646 182.3
[M]+ 392.12143142 186.0
[M]- 392.12252858 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.