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 170.0
[M+Na]+ 343.07882 181.2
[M+NH4]+ 338.12342 175.3
[M+K]+ 359.05276 178.4
[M-H]- 319.08232 170.5
[M+Na-2H]- 341.06427 169.5
[M]+ 320.08905 171.4
[M]- 320.09015 171.4
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