CID 29984917

Mycophenolate mofetil n-oxide

Structural Information

Molecular Formula
C23H31NO8
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCC[N+]3(CCOCC3)[O-])O
InChI
InChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,26H,5-14H2,1-3H3/b15-4+
InChIKey
MNDAMCFHWPXNAW-SYZQJQIISA-N
Compound name
2-(4-oxidomorpholin-4-ium-4-yl)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

0
Patents

449.20496 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.21224 207.5
[M+Na]+ 472.19418 210.3
[M-H]- 448.19768 211.0
[M+NH4]+ 467.23878 215.2
[M+K]+ 488.16812 204.2
[M+H-H2O]+ 432.20222 205.0
[M+HCOO]- 494.20316 217.3
[M+CH3COO]- 508.21881 218.6
[M+Na-2H]- 470.17963 207.5
[M]+ 449.20441 209.0
[M]- 449.20551 209.0
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.