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

2
Patents

304.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 165.2
[M+Na]+ 327.08392 173.3
[M-H]- 303.08742 167.5
[M+NH4]+ 322.12852 181.1
[M+K]+ 343.05786 170.9
[M+H-H2O]+ 287.09196 159.6
[M+HCOO]- 349.09290 177.4
[M+CH3COO]- 363.10855 199.9
[M+Na-2H]- 325.06937 169.7
[M]+ 304.09415 165.2
[M]- 304.09525 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