CID 25879063

O-desmethyl mycophenolic acid

Structural Information

Molecular Formula
C16H18O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
InChIKey
MHSRNZSBNXFMLF-FPYGCLRLSA-N
Compound name
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2
Patents

306.11035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 168.7
[M+Na]+ 329.09957 176.4
[M-H]- 305.10307 170.3
[M+NH4]+ 324.14417 183.6
[M+K]+ 345.07351 173.6
[M+H-H2O]+ 289.10761 164.1
[M+HCOO]- 351.10855 184.2
[M+CH3COO]- 365.12420 200.7
[M+Na-2H]- 327.08502 167.3
[M]+ 306.10980 171.6
[M]- 306.11090 171.6
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