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]+ 321.133256 169.2
[M+Na]+ 343.115198 178.7
[M-H]- 319.118704 177.8
[M+NH4]+ 338.159803 187.5
[M+K]+ 359.089138 177.8
[M+H-H2O]+ 303.123240 165.9
[M+HCOO]- 365.124181 187.6
[M+CH3COO]- 379.139831 205.6
[M+Na-2H]- 341.100646 170.3
[M]+ 320.12543142 175.0
[M]- 320.12652858 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.