CID 92136160

(2e)-tricosenoyl-coa(4-)

Structural Information

Molecular Formula
C44H78N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCC/C=C/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/C44H78N7O17P3S/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/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/b24-23+/t33-,37-,38-,39+,43-/m1/s1
InChIKey
CAWFROVHOZZJJP-DFNRIUMZSA-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] (E)-tricos-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1101.4387 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.4460 316.8
[M+Na]+ 1124.4279 321.4
[M-H]- 1100.4314 315.9
[M+NH4]+ 1119.4725 317.1
[M+K]+ 1140.4019 312.7
[M+H-H2O]+ 1084.4360 299.0
[M+HCOO]- 1146.4369 317.1
[M+CH3COO]- 1160.4526 318.9
[M+Na-2H]- 1122.4134 320.8
[M]+ 1101.4382 318.5
[M]- 1101.4392 318.5
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.