CID 88084166

3-hydroxy-heptanoyl-coa

Structural Information

Molecular Formula
C28H48N7O18P3S
SMILES
CCCCC(CC(=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)O
InChI
InChI=1S/C28H48N7O18P3S/c1-4-5-6-16(36)11-19(38)57-10-9-30-18(37)7-8-31-26(41)23(40)28(2,3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,36,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23+,27-/m1/s1
InChIKey
VISQBWUSDZWVMM-FPVIQYCMSA-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] 3-hydroxyheptanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

25
Patents

895.1989 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.206176 267.1
[M+Na]+ 918.188118 271.0
[M-H]- 894.191624 266.8
[M+NH4]+ 913.232723 267.8
[M+K]+ 934.162058 265.3
[M+H-H2O]+ 878.196160 250.7
[M+HCOO]- 940.197101 268.8
[M+CH3COO]- 954.212751 271.8
[M+Na-2H]- 916.173566 271.1
[M]+ 895.19835142 269.5
[M]- 895.19944858 269.5
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