CID 45479342

2-carboxyhexacosanoyl-coa(5-)

Structural Information

Molecular Formula
C48H86N7O19P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=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/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t35?,36-,39-,40-,41+,45-/m1/s1
InChIKey
VUYDEKMWDHLSSI-RVNPWDOLSA-N
Compound name
2-[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]ethylsulfanylcarbonyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1189.4912 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.4985 329.4
[M+Na]+ 1212.4804 332.8
[M-H]- 1188.4839 330.1
[M+NH4]+ 1207.5250 329.7
[M+K]+ 1228.4544 324.0
[M+H-H2O]+ 1172.4885 311.0
[M+HCOO]- 1234.4894 329.3
[M+CH3COO]- 1248.5051 330.8
[M+Na-2H]- 1210.4659 336.5
[M]+ 1189.4907 332.0
[M]- 1189.4917 332.0
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.