CID 440601

3-oxopalmitoleoyl-coa

Structural Information

Molecular Formula
C37H64N7O18P3S
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1
InChIKey
NQMPLXPCRJOSHL-TZIIWEFPSA-N
Compound name
S-[2-[3-[[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-oxohexadecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

19
Patents

1019.32416 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.3314 293.9
[M+Na]+ 1042.3134 297.9
[M-H]- 1018.3169 293.8
[M+NH4]+ 1037.3580 294.5
[M+K]+ 1058.2873 290.2
[M+H-H2O]+ 1002.3214 276.7
[M+HCOO]- 1064.3224 294.9
[M+CH3COO]- 1078.3380 297.3
[M+Na-2H]- 1040.2988 298.6
[M]+ 1019.3236 296.5
[M]- 1019.3247 296.5
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.