CID 72193792

Melissoyl-coa(4-)

Structural Information

Molecular Formula
C51H94N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/t40-,44-,45-,46+,50-/m1/s1
InChIKey
QKSUSCCLLRTYKE-XFQHPCEUSA-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] triacontanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1201.564 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1202.5713 341.2
[M+Na]+ 1224.5532 346.0
[M-H]- 1200.5567 340.3
[M+NH4]+ 1219.5978 341.4
[M+K]+ 1240.5272 336.2
[M+H-H2O]+ 1184.5613 322.9
[M+HCOO]- 1246.5622 340.8
[M+CH3COO]- 1260.5779 342.1
[M+Na-2H]- 1222.5387 345.8
[M]+ 1201.5635 342.9
[M]- 1201.5645 342.9
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

No patent data available for this compound.