CID 124202393

2-hydroxyhexacosanoyl-coa

Structural Information

Molecular Formula
C47H86N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(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)O
InChI
InChI=1S/C47H86N7O18P3S/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(55)46(60)76-30-29-49-37(56)27-28-50-44(59)41(58)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-40(71-73(61,62)63)39(57)45(70-36)54-34-53-38-42(48)51-33-52-43(38)54/h33-36,39-41,45,55,57-58H,4-32H2,1-3H3,(H,49,56)(H,50,59)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35?,36-,39-,40-,41+,45-/m1/s1
InChIKey
LVZUJAQAVMAPMT-RVNPWDOLSA-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] 2-hydroxyhexacosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1161.4963 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.5036 329.5
[M+Na]+ 1184.4855 337.4
[M+NH4]+ 1179.5301 333.8
[M+K]+ 1200.4595 328.5
[M-H]- 1160.4890 329.0
[M+Na-2H]- 1182.4710 333.1
[M]+ 1161.4958 333.0
[M]- 1161.4968 333.0
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.