CID 70680305

3-hydroxyisopentadecanoyl-coa

Structural Information

Molecular Formula
C36H64N7O18P3S
SMILES
CC(C)CCCCCCCCCC(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/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t24?,25-,29-,30-,31+,35-/m1/s1
InChIKey
LWXQJJYOZWNPDR-ZJHONPRDSA-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-hydroxy-13-methyltetradecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1007.32416 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.3314 291.3
[M+Na]+ 1030.3134 295.1
[M-H]- 1006.3169 291.8
[M+NH4]+ 1025.3580 292.1
[M+K]+ 1046.2873 288.0
[M+H-H2O]+ 990.32142 273.9
[M+HCOO]- 1052.3224 292.5
[M+CH3COO]- 1066.3380 294.9
[M+Na-2H]- 1028.2988 297.3
[M]+ 1007.3236 295.5
[M]- 1007.3247 295.5
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.