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]+ 345.10028 175.3
[M+Na]+ 367.08222 178.6
[M-H]- 343.08572 176.5
[M+NH4]+ 362.12682 184.5
[M+K]+ 383.05616 176.7
[M+H-H2O]+ 327.09026 168.6
[M+HCOO]- 389.09120 182.5
[M+CH3COO]- 403.10685 201.6
[M+Na-2H]- 365.06767 172.5
[M]+ 344.09245 175.8
[M]- 344.09355 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.