CID 70680349

(e)-isopentadec-2-enoyl-coa

Structural Information

Molecular Formula
C36H62N7O17P3S
SMILES
CC(C)CCCCCCCCC/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/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b15-13+/t25-,29-,30-,31+,35-/m1/s1
InChIKey
BRWSZHQQYCLCAA-LJMZAVAKSA-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)-13-methyltetradec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

989.3136 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.32088 288.5
[M+Na]+ 1012.3028 293.0
[M-H]- 988.30632 288.4
[M+NH4]+ 1007.3474 289.3
[M+K]+ 1028.2768 285.4
[M+H-H2O]+ 972.31086 271.3
[M+HCOO]- 1034.3118 289.9
[M+CH3COO]- 1048.3275 292.4
[M+Na-2H]- 1010.2883 293.2
[M]+ 989.31305 292.4
[M]- 989.31415 292.4
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.