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: 6
Patents: 391.16312 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.170396	192.3
[M+Na]+	414.152338	198.3
[M-H]-	390.155844	196.8
[M+NH4]+	409.196943	205.0
[M+K]+	430.126278	197.7
[M+H-H2O]+	374.160380	185.9
[M+HCOO]-	436.161321	210.7
[M+CH3COO]-	450.176971	225.3
[M+Na-2H]-	412.137786	188.7
[M]+	391.16257142	200.2
[M]-	391.16366858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe