CID 21120559

Desoxyfructo-serotonin

Structural Information

Molecular Formula
C16H22N2O6
SMILES
C1=CC2=C(C=C1O)C(=CN2)CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C16H22N2O6/c19-8-14(22)16(24)15(23)13(21)7-17-4-3-9-6-18-12-2-1-10(20)5-11(9)12/h1-2,5-6,14-20,22-24H,3-4,7-8H2/t14-,15-,16-/m1/s1
InChIKey
CKNYSJONUIBYCK-BZUAXINKSA-N
Compound name
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

89
Patents

338.1478 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15508 176.3
[M+Na]+ 361.13702 179.2
[M-H]- 337.14052 171.4
[M+NH4]+ 356.18162 186.3
[M+K]+ 377.11096 175.7
[M+H-H2O]+ 321.14506 169.8
[M+HCOO]- 383.14600 188.4
[M+CH3COO]- 397.16165 201.8
[M+Na-2H]- 359.12247 174.7
[M]+ 338.14725 174.5
[M]- 338.14835 174.5
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

patents stripe