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

2
Patents

320.0896 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.096876 169.1
[M+Na]+ 343.078818 177.3
[M-H]- 319.082324 169.4
[M+NH4]+ 338.123423 181.4
[M+K]+ 359.052758 174.8
[M+H-H2O]+ 303.086860 163.4
[M+HCOO]- 365.087801 179.6
[M+CH3COO]- 379.103451 202.0
[M+Na-2H]- 341.064266 171.1
[M]+ 320.08905142 169.6
[M]- 320.09014858 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