CID 71812673

P-hbad-i

Structural Information

Molecular Formula
C15H20O7
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)OC)OC)O)O
InChI
InChI=1S/C15H20O7/c1-8-11(16)12(17)13(19-2)15(21-8)22-10-6-4-9(5-7-10)14(18)20-3/h4-8,11-13,15-17H,1-3H3/t8-,11-,12+,13+,15-/m0/s1
InChIKey
QXNNDPYKYWOVHB-WHTBPNCESA-N
Compound name
methyl 4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.1209 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.128176 168.3
[M+Na]+ 335.110118 174.5
[M-H]- 311.113624 173.2
[M+NH4]+ 330.154723 180.4
[M+K]+ 351.084058 174.7
[M+H-H2O]+ 295.118160 161.1
[M+HCOO]- 357.119101 184.6
[M+CH3COO]- 371.134751 202.0
[M+Na-2H]- 333.095566 168.7
[M]+ 312.12035142 171.2
[M]- 312.12144858 171.2
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.