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

2
Patents

304.0947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 165.8
[M+Na]+ 327.08392 174.0
[M-H]- 303.08742 167.2
[M+NH4]+ 322.12852 179.4
[M+K]+ 343.05786 171.2
[M+H-H2O]+ 287.09196 160.0
[M+HCOO]- 349.09290 177.8
[M+CH3COO]- 363.10855 200.0
[M+Na-2H]- 325.06937 168.8
[M]+ 304.09415 166.2
[M]- 304.09525 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