CID 169502071

Mycophenolic-acyl-glucuronide (acmpag)

Structural Information

Molecular Formula
C23H34O12
SMILES
CC1C2COC(=O)C2C(C(C1OC)C/C=C(\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C23H34O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,10-12,14-20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t10?,11?,12?,14?,15?,16-,17-,18+,19?,20-,23+/m0/s1
InChIKey
YKQQMIJVZMAHLL-VNRIKWKGSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

502.20502 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21230 211.8
[M+Na]+ 525.19424 212.4
[M-H]- 501.19774 212.6
[M+NH4]+ 520.23884 215.1
[M+K]+ 541.16818 213.9
[M+H-H2O]+ 485.20228 207.1
[M+HCOO]- 547.20322 213.5
[M+CH3COO]- 561.21887 238.3
[M+Na-2H]- 523.17969 202.9
[M]+ 502.20447 212.7
[M]- 502.20557 212.7
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.