CID 446541

Mycophenolic acid

Structural Information

Molecular Formula
C17H20O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
InChIKey
HPNSFSBZBAHARI-RUDMXATFSA-N
Compound name
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

9956
References

133384
Patents

320.12598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 172.7
[M+Na]+ 343.11520 180.3
[M-H]- 319.11870 175.5
[M+NH4]+ 338.15980 187.7
[M+K]+ 359.08914 178.2
[M+H-H2O]+ 303.12324 167.7
[M+HCOO]- 365.12418 189.4
[M+CH3COO]- 379.13983 205.9
[M+Na-2H]- 341.10065 171.2
[M]+ 320.12543 177.7
[M]- 320.12653 177.7
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.