CID 53297378

22-[(1r,3s)-5,9,10-trihydroxy-1-methyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetate

Structural Information

Molecular Formula
C16H16O6
SMILES
C[C@@H]1C2=C(C3=C(C=CC=C3O)C(=C2C[C@H](O1)CC(=O)O)O)O
InChI
InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
InChIKey
GBBQTBKHHWHZSJ-SFYZADRCSA-N
Compound name
2-[(1R,3S)-5,9,10-trihydroxy-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

1
Patents

304.0947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.101976 165.8
[M+Na]+ 327.083918 174.0
[M-H]- 303.087424 167.2
[M+NH4]+ 322.128523 179.4
[M+K]+ 343.057858 171.2
[M+H-H2O]+ 287.091960 160.0
[M+HCOO]- 349.092901 177.8
[M+CH3COO]- 363.108551 200.0
[M+Na-2H]- 325.069366 168.8
[M]+ 304.09415142 166.2
[M]- 304.09524858 166.2
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

patents stripe