CID 6478685

Methyl mycophenolate

Structural Information

Molecular Formula
C18H22O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OC)O
InChI
InChI=1S/C18H22O6/c1-10(6-8-14(19)22-3)5-7-12-16(20)15-13(9-24-18(15)21)11(2)17(12)23-4/h5,20H,6-9H2,1-4H3/b10-5+
InChIKey
ZPXRQFLATDNYSS-BJMVGYQFSA-N
Compound name
methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

141
Patents

334.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.148906 176.9
[M+Na]+ 357.130848 184.7
[M-H]- 333.134354 180.9
[M+NH4]+ 352.175453 192.2
[M+K]+ 373.104788 183.1
[M+H-H2O]+ 317.138890 171.5
[M+HCOO]- 379.139831 194.8
[M+CH3COO]- 393.155481 210.4
[M+Na-2H]- 355.116296 175.4
[M]+ 334.14108142 184.0
[M]- 334.14217858 184.0
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