CID 53297376

-[(1r,3s)-5,6,9,10-tetrahydroxy-1-methyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetate

Structural Information

Molecular Formula
C16H16O7
SMILES
C[C@@H]1C2=C(C3=C(C=CC(=C3C(=C2C[C@H](O1)CC(=O)O)O)O)O)O
InChI
InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/t6-,7+/m1/s1
InChIKey
YVNZMUZXESMJTM-RQJHMYQMSA-N
Compound name
2-[(1R,3S)-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

320.0896 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 169.1
[M+Na]+ 343.07882 177.3
[M-H]- 319.08232 169.4
[M+NH4]+ 338.12342 181.4
[M+K]+ 359.05276 174.8
[M+H-H2O]+ 303.08686 163.4
[M+HCOO]- 365.08780 179.6
[M+CH3COO]- 379.10345 202.0
[M+Na-2H]- 341.06427 171.1
[M]+ 320.08905 169.6
[M]- 320.09015 169.6
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

patents stripe