CID 171119213

Alpha-carboxyethylhydroxychroman sulfate

Structural Information

Molecular Formula

C₁₆H₂₂O₇S

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)OS(=O)(=O)O)C(=C1O)C)C

InChI

InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)18)5-7-16(4,22-15)8-6-13(17)23-24(19,20)21/h18H,5-8H2,1-4H3,(H,19,20,21)/t16-/m0/s1

InChIKey

DFNUJIUXQRXFLH-INIZCTEOSA-N

Compound name

sulfo 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.1086 Da
Monoisotopic Mass: 2.5
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]+	359.115876	175.4
[M+Na]+	381.097818	183.1
[M-H]-	357.101324	177.9
[M+NH4]+	376.142423	189.5
[M+K]+	397.071758	181.9
[M+H-H2O]+	341.105860	170.9
[M+HCOO]-	403.106801	184.8
[M+CH3COO]-	417.122451	208.7
[M+Na-2H]-	379.083266	178.6
[M]+	358.10805142	182.4
[M]-	358.10914858	182.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.