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]+ 313.12818 168.3
[M+Na]+ 335.11012 174.5
[M-H]- 311.11362 173.2
[M+NH4]+ 330.15472 180.4
[M+K]+ 351.08406 174.7
[M+H-H2O]+ 295.11816 161.1
[M+HCOO]- 357.11910 184.6
[M+CH3COO]- 371.13475 202.0
[M+Na-2H]- 333.09557 168.7
[M]+ 312.12035 171.2
[M]- 312.12145 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.