CID 73229508

2,4,4-trimethylpentanoyl-coa

Structural Information

Molecular Formula
C29H50N7O17P3S
SMILES
CC(CC(C)(C)C)C(=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/c1-16(11-28(2,3)4)27(41)57-10-9-31-18(37)7-8-32-25(40)22(39)29(5,6)13-50-56(47,48)53-55(45,46)49-12-17-21(52-54(42,43)44)20(38)26(51-17)36-15-35-19-23(30)33-14-34-24(19)36/h14-17,20-22,26,38-39H,7-13H2,1-6H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)
InChIKey
OOVNNOOVFLYIFG-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] 2,4,4-trimethylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

893.21967 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.22695 263.4
[M+Na]+ 916.20889 271.5
[M+NH4]+ 911.25349 267.7
[M+K]+ 932.18283 266.2
[M-H]- 892.21239 262.1
[M+Na-2H]- 914.19434 268.0
[M]+ 893.21912 266.1
[M]- 893.22022 266.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.