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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11588 175.4
[M+Na]+ 381.09782 183.1
[M-H]- 357.10132 177.9
[M+NH4]+ 376.14242 189.5
[M+K]+ 397.07176 181.9
[M+H-H2O]+ 341.10586 170.9
[M+HCOO]- 403.10680 184.8
[M+CH3COO]- 417.12245 208.7
[M+Na-2H]- 379.08327 178.6
[M]+ 358.10805 182.4
[M]- 358.10915 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.