CID 92136158

Tricosanoyl-coa(4-)

Structural Information

Molecular Formula
C44H80N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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/C44H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h31-33,37-39,43,54-55H,4-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/t33-,37-,38-,39+,43-/m1/s1
InChIKey
GBAQBZWAXMYXRJ-IDCBOFBBSA-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] tricosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

1103.4545 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.4618 319.0
[M+Na]+ 1126.4437 323.7
[M-H]- 1102.4472 318.0
[M+NH4]+ 1121.4883 319.3
[M+K]+ 1142.4177 315.0
[M+H-H2O]+ 1086.4518 301.2
[M+HCOO]- 1148.4527 319.2
[M+CH3COO]- 1162.4684 321.0
[M+Na-2H]- 1124.4292 323.0
[M]+ 1103.4540 320.8
[M]- 1103.4550 320.8
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

patents stripe