Mycophenolic-acyl-glucuronide (acmpag) (C23H34O12)

Structural Information

Molecular Formula

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

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]+	503.212296	211.8
[M+Na]+	525.194238	212.4
[M-H]-	501.197744	212.6
[M+NH4]+	520.238843	215.1
[M+K]+	541.168178	213.9
[M+H-H2O]+	485.202280	207.1
[M+HCOO]-	547.203221	213.5
[M+CH3COO]-	561.218871	238.3
[M+Na-2H]-	523.179686	202.9
[M]+	502.20447142	212.7
[M]-	502.20556858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.212296

211.8

[M+Na]+

525.194238

212.4

[M-H]-

501.197744

212.6

[M+NH4]+

520.238843

215.1

[M+K]+

541.168178

213.9

[M+H-H2O]+

485.202280

207.1

[M+HCOO]-

547.203221

213.5

[M+CH3COO]-

561.218871

238.3

[M+Na-2H]-

523.179686

202.9

[M]+

502.20447142

212.7

[M]-

502.20556858

212.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mycophenolic-acyl-glucuronide (acmpag)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe