CID 25229583

3-oxotetracosanoyl-coa

Structural Information

Molecular Formula
C45H80N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1
InChIKey
JJSJTIWFKNSCHC-JBKAVQFISA-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] 3-oxotetracosanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1131.4493 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.4566 319.6
[M+Na]+ 1154.4385 323.7
[M-H]- 1130.4420 319.6
[M+NH4]+ 1149.4831 320.0
[M+K]+ 1170.4125 314.9
[M+H-H2O]+ 1114.4466 301.7
[M+HCOO]- 1176.4475 319.9
[M+CH3COO]- 1190.4632 321.7
[M+Na-2H]- 1152.4240 325.1
[M]+ 1131.4488 322.1
[M]- 1131.4498 322.1
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.