CID 72941534

Mycophenolic acid lactone

Structural Information

Molecular Formula
C17H20O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CCC3(CCC(=O)O3)C)O
InChI
InChI=1S/C17H20O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-3)4-6-17(2)7-5-12(18)23-17/h19H,4-8H2,1-3H3
InChIKey
GNWIDHOJWGSPTK-UHFFFAOYSA-N
Compound name
7-hydroxy-5-methoxy-4-methyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 169.2
[M+Na]+ 343.11520 178.7
[M-H]- 319.11870 177.8
[M+NH4]+ 338.15980 187.5
[M+K]+ 359.08914 177.8
[M+H-H2O]+ 303.12324 165.9
[M+HCOO]- 365.12418 187.6
[M+CH3COO]- 379.13983 205.6
[M+Na-2H]- 341.10065 170.3
[M]+ 320.12543 175.0
[M]- 320.12653 175.0
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

No patent data available for this compound.