CID 155802535

Mycophenolyl-coa

Structural Information

Molecular Formula
C38H54N7O21P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C38H54N7O21P3S/c1-19(6-8-21-28(48)26-22(14-61-37(26)52)20(2)30(21)60-5)7-9-25(47)70-13-12-40-24(46)10-11-41-35(51)32(50)38(3,4)16-63-69(58,59)66-68(56,57)62-15-23-31(65-67(53,54)55)29(49)36(64-23)45-18-44-27-33(39)42-17-43-34(27)45/h6,17-18,23,29,31-32,36,48-50H,7-16H2,1-5H3,(H,40,46)(H,41,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/b19-6+/t23-,29-,31-,32+,36-/m1/s1
InChIKey
RZGVYPYOUBIPOV-NMQLJLOUSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.2306 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.2379 299.9
[M+Na]+ 1092.2198 304.9
[M-H]- 1068.2233 303.1
[M+NH4]+ 1087.2644 302.1
[M+K]+ 1108.1938 301.7
[M+H-H2O]+ 1052.2279 286.2
[M+HCOO]- 1114.2288 302.2
[M+CH3COO]- 1128.2445 304.3
[M+Na-2H]- 1090.2053 304.7
[M]+ 1069.2301 305.8
[M]- 1069.2311 305.8
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.