CID 25244626

2-((1r,3s),-1',9'-dihydroxy-1'-methyl-10'-oxo-3',4',5',10'-tetrahydro-1h-benzo[g]isochromen-3'-yl)acetate

Structural Information

Molecular Formula
C16H16O6
SMILES
CC1(C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O)O
InChI
InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/t10-,16?/m0/s1
InChIKey
YIEUIGLDTPWIHC-VQVVDHBBSA-N
Compound name
2-[(3S)-1,9-dihydroxy-1-methyl-10-oxo-4,5-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

304.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.101976 165.2
[M+Na]+ 327.083918 173.3
[M-H]- 303.087424 167.5
[M+NH4]+ 322.128523 181.1
[M+K]+ 343.057858 170.9
[M+H-H2O]+ 287.091960 159.6
[M+HCOO]- 349.092901 177.4
[M+CH3COO]- 363.108551 199.9
[M+Na-2H]- 325.069366 169.7
[M]+ 304.09415142 165.2
[M]- 304.09524858 165.2
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