CID 492472

2-phenyl-((2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-acetic acid

Structural Information

Molecular Formula
C15H20O7S
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CSC(C2=CC=CC=C2)C(=O)O)O)O)O
InChI
InChI=1S/C15H20O7S/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3,(H,19,20)/t9-,10-,11+,12-,13?,15-/m1/s1
InChIKey
VBLYGXOHYUYCDZ-NERQVWNUSA-N
Compound name
2-phenyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.093 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.100276 175.3
[M+Na]+ 367.082218 178.6
[M-H]- 343.085724 176.5
[M+NH4]+ 362.126823 184.5
[M+K]+ 383.056158 176.7
[M+H-H2O]+ 327.090260 168.6
[M+HCOO]- 389.091201 182.5
[M+CH3COO]- 403.106851 201.6
[M+Na-2H]- 365.067666 172.5
[M]+ 344.09245142 175.8
[M]- 344.09354858 175.8
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.