CID 86289626

(9z,12z)-pentadecadienoyl-coa(4-)

Structural Information

Molecular Formula
C36H60N7O17P3S
SMILES
CC/C=C\C/C=C\CCCCCCCC(=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/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1
InChIKey
VMSIJBGASRPFNJ-RIVUYYTISA-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] (9Z,12Z)-pentadeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.2979 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.30518 288.6
[M+Na]+ 1010.2871 293.0
[M-H]- 986.29062 287.7
[M+NH4]+ 1005.3317 289.1
[M+K]+ 1026.2611 285.6
[M+H-H2O]+ 970.29516 271.4
[M+HCOO]- 1032.2961 289.6
[M+CH3COO]- 1046.3118 292.1
[M+Na-2H]- 1008.2726 291.8
[M]+ 987.29735 290.3
[M]- 987.29845 290.3
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.