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
7
Annotation Hits

9473
References

69605
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 173.6
[M+Na]+ 343.11520 182.5
[M+NH4]+ 338.15980 178.0
[M+K]+ 359.08914 181.1
[M-H]- 319.11870 173.0
[M+Na-2H]- 341.10065 172.4
[M]+ 320.12543 174.2
[M]- 320.12653 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe