CID 6444360

Carbamoyl mycophenolic acid ethyl ester

Structural Information

Molecular Formula
C20H25NO7
SMILES
CCOC(=O)CC/C(=C/CC1=C(C(=C2COC(=O)C2=C1OC(=O)N)C)OC)/C
InChI
InChI=1S/C20H25NO7/c1-5-26-15(22)9-7-11(2)6-8-13-17(25-4)12(3)14-10-27-19(23)16(14)18(13)28-20(21)24/h6H,5,7-10H2,1-4H3,(H2,21,24)/b11-6+
InChIKey
OGZXNIUMCRIYRK-IZZDOVSWSA-N
Compound name
ethyl (E)-6-(4-carbamoyloxy-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

9
Patents

391.16312 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17040 192.3
[M+Na]+ 414.15234 198.3
[M-H]- 390.15584 196.8
[M+NH4]+ 409.19694 205.0
[M+K]+ 430.12628 197.7
[M+H-H2O]+ 374.16038 185.9
[M+HCOO]- 436.16132 210.7
[M+CH3COO]- 450.17697 225.3
[M+Na-2H]- 412.13779 188.7
[M]+ 391.16257 200.2
[M]- 391.16367 200.2
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

patents stripe