CID 131819690

Isotetracosanoyl-coa

Structural Information

Molecular Formula
C45H82N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=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/C45H82N7O17P3S/c1-33(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-36(54)73-28-27-47-35(53)25-26-48-43(57)40(56)45(3,4)30-66-72(63,64)69-71(61,62)65-29-34-39(68-70(58,59)60)38(55)44(67-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,55-56H,5-30H2,1-4H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1
InChIKey
AMHIRPRFFMCUOP-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] 22-methyltricosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1117.4701 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1118.4774 319.8
[M+Na]+ 1140.4593 324.4
[M-H]- 1116.4628 319.7
[M+NH4]+ 1135.5039 320.4
[M+K]+ 1156.4333 315.4
[M+H-H2O]+ 1100.4674 301.8
[M+HCOO]- 1162.4683 320.2
[M+CH3COO]- 1176.4840 322.0
[M+Na-2H]- 1138.4448 325.3
[M]+ 1117.4696 323.5
[M]- 1117.4706 323.5
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.