CID 22833666

Pentadecanoyl-coa

Structural Information

Molecular Formula
C36H64N7O17P3S
SMILES
CCCCCCCCCCCCCCC(=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/C36H64N7O17P3S/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/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1
InChIKey
VLBCUOVMSMAIJC-VTINEICCSA-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] pentadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

991.3292 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.33648 293.0
[M+Na]+ 1014.3184 297.7
[M-H]- 990.32192 292.0
[M+NH4]+ 1009.3630 293.5
[M+K]+ 1030.2924 290.2
[M+H-H2O]+ 974.32646 276.0
[M+HCOO]- 1036.3274 294.0
[M+CH3COO]- 1050.3431 296.4
[M+Na-2H]- 1012.3039 296.3
[M]+ 991.32865 294.9
[M]- 991.32975 294.9
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

patents stripe