CID 25229587

3-hydroxyicosanoyl-coa

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

1077.4023 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe