CID 10904178

Ethyl mycophenolate

Structural Information

Molecular Formula
C19H24O6
SMILES
CCOC(=O)CC/C(=C/CC1=C(C(=C2COC(=O)C2=C1O)C)OC)/C
InChI
InChI=1S/C19H24O6/c1-5-24-15(20)9-7-11(2)6-8-13-17(21)16-14(10-25-19(16)22)12(3)18(13)23-4/h6,21H,5,7-10H2,1-4H3/b11-6+
InChIKey
CUWYKVMNNGRAOW-IZZDOVSWSA-N
Compound name
ethyl (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

0
References

81
Patents

348.1573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 181.6
[M+Na]+ 371.14652 189.0
[M-H]- 347.15002 185.5
[M+NH4]+ 366.19112 196.3
[M+K]+ 387.12046 187.2
[M+H-H2O]+ 331.15456 176.1
[M+HCOO]- 393.15550 199.2
[M+CH3COO]- 407.17115 213.4
[M+Na-2H]- 369.13197 179.6
[M]+ 348.15675 189.1
[M]- 348.15785 189.1
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