CID 155818816

Mfdhmp-5c-coa(4-)

Structural Information

Molecular Formula
C41H58N7O21P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/C(=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/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1
InChIKey
LLDOTYOQNHDNEU-IWNRUFMLSA-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] (2E,6E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1109.262 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.2693 305.3
[M+Na]+ 1132.2512 310.0
[M-H]- 1108.2547 309.4
[M+NH4]+ 1127.2958 307.6
[M+K]+ 1148.2252 306.3
[M+H-H2O]+ 1092.2593 291.1
[M+HCOO]- 1154.2602 307.6
[M+CH3COO]- 1168.2759 309.6
[M+Na-2H]- 1130.2367 311.7
[M]+ 1109.2615 312.8
[M]- 1109.2625 312.8
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.