CID 380

Capryloyl-coa

Structural Information

Molecular Formula
C29H50N7O17P3S
SMILES
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)
InChIKey
KQMZYOXOBSXMII-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

94
References

597
Patents

893.21967 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.226946 269.9
[M+Na]+ 916.208888 274.5
[M-H]- 892.212394 268.8
[M+NH4]+ 911.253493 270.6
[M+K]+ 932.182828 268.1
[M+H-H2O]+ 876.216930 253.5
[M+HCOO]- 938.217871 271.5
[M+CH3COO]- 952.233521 274.5
[M+Na-2H]- 914.194336 272.6
[M]+ 893.21912142 271.8
[M]- 893.22021858 271.8
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.