CID 129626734

2-hydroxyeicosanoyl-coa

Structural Information

Molecular Formula
C41H74N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCC(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/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(49)40(54)70-24-23-43-31(50)21-22-44-38(53)35(52)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-34(65-67(55,56)57)33(51)39(64-30)48-28-47-32-36(42)45-27-46-37(32)48/h27-30,33-35,39,49,51-52H,4-26H2,1-3H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,33-,34-,35+,39-/m1/s1
InChIKey
OABXIFAEJYWYDG-MNCIRMMRSA-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-hydroxyicosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1077.4023 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.4096 309.7
[M+Na]+ 1100.3915 313.7
[M-H]- 1076.3950 309.4
[M+NH4]+ 1095.4361 310.1
[M+K]+ 1116.3655 305.9
[M+H-H2O]+ 1060.3996 292.0
[M+HCOO]- 1122.4005 310.1
[M+CH3COO]- 1136.4162 312.1
[M+Na-2H]- 1098.3770 314.8
[M]+ 1077.4018 311.8
[M]- 1077.4028 311.8
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

No patent data available for this compound.