CID 11426065

Koninginin e

Structural Information

Molecular Formula

C₁₆H₂₆O₄

SMILES

CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O

InChI

InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1

InChIKey

INHVGPIPHZJQOP-ZNMIVQPWSA-N

Compound name

(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 282.1831 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.190376	168.1
[M+Na]+	305.172318	171.6
[M-H]-	281.175824	169.1
[M+NH4]+	300.216923	182.4
[M+K]+	321.146258	169.4
[M+H-H2O]+	265.180360	161.9
[M+HCOO]-	327.181301	180.4
[M+CH3COO]-	341.196951	198.3
[M+Na-2H]-	303.157766	168.7
[M]+	282.18255142	166.1
[M]-	282.18364858	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe